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Journal articles on the topic 'Octahedral geometry'

Author: Grafiati

Published: 5 June 2025

Last updated: 24 June 2025

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1

Redhammer, Günther J., Haruo Ohashi, and Georg Roth. "Single-crystal structure refinement of NaTiSi2O6 clinopyroxene at low temperatures (298 < T < 100 K)." Acta Crystallographica Section B Structural Science 59, no. 6 (2003): 730–46. http://dx.doi.org/10.1107/s0108768103022018.

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The alkali-metal clinopyroxene NaTi3+Si2O6, one of the rare compounds with trivalent titanium, was synthesized at high temperature/high pressure and subsequently investigated by single-crystal X-ray diffraction methods between 298 and 100 K. One main difference between the high- and the low-temperature form is the sudden appearance of two different Ti3+—Ti3+ interatomic distances within the infinite chain of the TiO6 octahedra just below 197 K. This change can be seen as direct evidence for the formation of Ti—Ti singlet pairs in the low-temperature phase. Mean Ti—O bond lengths smoothly decrease with decreasing temperature and the phase transition is associated with a slight jump in the Ti—O bond length. The break in symmetry, however, causes distinct variations, especially with respect to the two Ti—Oapex bond lengths, but also with respect to the four Ti—O bonds in the equatorial plane of the octahedron. The TiO6 octahedron appears to be stretched in the chain direction with a slightly larger elongation in the P\bar 1 low-temperature phase compared with the C2/c high-temperature phase. Polyhedral distortion parameters such as bond-length distortion and octahedral angle variance suggest the TiO6 octahedron in P\bar 1 to be closer to the geometry of an ideal octahedron than in C2/c. Mean Na—O bond lengths decrease with decreasing temperature and the variations in individual Na—O bond lengths are the result of variations in the geometry of the octahedral site. The tetrahedral site acts as a rigid unit, which does not show pronounced changes upon cooling and through the phase transitions. There are neither large changes in bond lengths and angles nor in polyhedral distortion parameters, for the tetrahedral site, when they are plotted. In contrast with the C2/c → P21/c phase transition, found especially in LiMSi2O6 clinopyroxenes, no very large variations are found for the tetrahedral bridging angle. Thus, it is concluded that the main factor inducing the phase transition and controlling the structural variations is the M1 octahedral site.

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2

Sheldrick, W. S., H. J. Häusler, and J. Kaub. "Zur Stereochemie von Iodoarsenaten(III). Darstellung und Kristallstrukturen von [nBU4N]2[AS2I8], [pyH][AsI4] und [Et3NH]4[As8I28] / Concerning the Stereochemistry of Iodoarsenates(III). Preparation and Crystal Structures of [nBu4N]2[As2I8], [pyH][AsI4] and [Et3NH]4[As8I28]." Zeitschrift für Naturforschung B 43, no. 7 (1988): 789–94. http://dx.doi.org/10.1515/znb-1988-0701.

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[nBU4N]2[AS2I8] (1), [pyH][AsI4] (2) and [Et3NH]4[As8I28] (3) have been prepared hy reaction of Asl3 with the iodide of the respective nitrogen base (present in a 1:1 molecular ratio) in acetonitrile and their structures determined by X-ray structural analysis. 1 contains discrete [As2I8]2- anions with Q symmetry; the As atoms display a pseudo-octahedral AX4Y'E geometry with bridging A s - I distances of 2.931(1) and 3.289(1) Å. The iodoarsenate(III) anions in 2 form infinite [Asl4-]∞ chains, in which the individual units are edge-bridged distorted AsI6-octahedra with AX4Y'2E geometry. In contrast, 3 contains discrete centrosymmetric anions [As8I28]4-. in which the individual As atoms all display a distorted octahedral AX,Y,E geometry. The lone pairs are stereochemically inert in 2 and 3. The structures of 1-3 are compared with those of analogous chloro- and bromoarsenate(III) anions.

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3

Merola, Joseph S., та Arthur W. Grieb. "Crystal structure of chlorido(η2-phenyl isothiocyanate-κ2C,S)-mer-tris(trimethylphosphane-κP)iridium(I)". Acta Crystallographica Section E Structure Reports Online 70, № 11 (2014): 352–54. http://dx.doi.org/10.1107/s160053681402162x.

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The molecule of the title compound, [IrCl(C7H5NS)(C3H9P)3], is a distorted octahedral iridium complex with three PMe3ligands arranged in a meridional geometry, a chloride ioncisto all three PMe3groups and the phenyl isothiocyanate ligand bonded in an η2-fashion through the C and S atoms. The C atom istransto the chloride ion and the S atom is responsible for a significant deviation from an ideal octahedral geometry. The geometric parameters for the metal-complexing phenyl isothiocyanate group are compared with other metal-complexed phenyl isothiocyanates, as well as with examples of uncomplexed aryl isothiocyanates.

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4

Thomas, Noel W. "Phase transitions and (p–T–X) behaviour of centrosymmetric perovskites: modelling with transformed crystallographic data." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 78, no. 1 (2022): 40–60. http://dx.doi.org/10.1107/s2052520621012713.

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A reversible transformation of the unit-cell parameters and atomic coordinates of centrosymmetric perovskites ABX 3 into a Cartesian space is defined. Analytical expressions for the three vectors for the pseudocubic cell and three vectors for a BX 6 octahedron are derived for space groups Pbmn, Cmcm, Ibmm, P4/mbm, P4/nmc, I4/mcm and R 3 c. The following structural parameters may be derived from these vectors: up to six pseudocubic parameters defining octahedral geometry; length- and angle-based octahedral distortion parameters λ and σ; inclination angles of tilted octahedra, θ1, θ2 and θ3; angles of tilt of octahedra; AX 12:BX 6 polyhedral volume ratio, V A /V B ; parameters η A and η B defining the relative contraction of inner AX 8 polyhedra and expansion of BX 6 octahedra due to octahedral tilting. The application of these parameters is demonstrated by reference to published crystal structures. The variation of η A and η B with temperature in the compositional series Sr x Ba1–x SnO3 and Sr x Ba1–x HfO3, as well as the temperature series of BaPbO3 and CaTiO3, is related to the sequence of phases Pbmn → Ibmm→ Pm 3 m. Stabilization of the Cmcm phase is likewise interpreted in terms of these two parameters for NaTaO3 and NaNbO3. The pressure evolution of the structures of MgSiO3, YAlO3, (La1–x Nd x )GaO3 (0 ≤ x ≤ 1) and YAl0.25Cr0.75O3 is modelled with the appropriate structural parameters, thereby also addressing the characteristics of the Pbmn → R 3 c transition. Simulation of MgSiO3 up to 125 GPa and of YAlO3 up to 52 GPa in space group Pbnm is carried out by using the Birch–Murnaghan equation of state. In both cases, full sets of oxygen coordinates assuming regular octahedra are generated. Octahedral distortion is also modelled in the latter system and predicted to have a key influence on structural evolution and the sequence of phase transitions. The core modelling procedures are made available as a Microsoft Excel file.

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5

Hunt, K. H., and P. R. McAree. "The Octahedral Manipulator: Geometry and Mobility." International Journal of Robotics Research 17, no. 8 (1998): 868–85. http://dx.doi.org/10.1177/027836499801700805.

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6

Tamazyan, Rafael, and Sander van Smaalen. "Quantitative description of the tilt of distorted octahedra in ABX 3 structures." Acta Crystallographica Section B Structural Science 63, no. 2 (2007): 190–200. http://dx.doi.org/10.1107/s010876810605244x.

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A description of the tilt of octahedra in ABX 3 perovskite-related structures is proposed that can be used to extract the unique values for the tilt parameters φ, θ and δ of ABX 3 structures with regular and distorted octahedra up to the point symmetry \bar 1, from atomic coordinates and lattice parameters. The geometry of the BX 6 octahedron is described by three B—X bond lengths (r 1, r 2, r 3) and three X—B—X bond angles (ψ12, ψ13 and ψ23) or alternatively by a local strain tensor together with an average B—X bond length. Connections between the proposed method and Glazer's tilt system are discussed. The method is used to analyze structural transformations of I2/c, Pbnm and Immm structures. The proposed description allows the analysis of group–subgroup relations for the ABX 3 structures with distorted octahedra, in terms of octahedral deformations and tilting. The method might also be of interest in the study of the phase transitions in the family of ABX 3 structures.

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7

Jia, Yong-Yan, Xin-Nian Xie та Huai-Xia Yang. "Poly[[tetraaquabis(μ3-5-carboxybenzene-1,2,4-tricarboxylato)tricadmium] tetrahydrate]". Acta Crystallographica Section E Structure Reports Online 68, № 6 (2012): m801—m802. http://dx.doi.org/10.1107/s1600536812022726.

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There are three independent CdII ions in the title complex, {[Cd3(C10H3O8)2(H2O)4]·4H2O} n , one of which is coordinated by four O atoms from three 5-carboxybenzene-1,2,4-tricarboxylate ligands and by two water molecules in a distorted octahedral geometry. The second CdII ion is coordinated by five O atoms from four 5-carboxybenzene-1,2,4-tricarboxylate ligands and by one water molecule also in a distorted octahedral geometry while the third CdII ion is coordinated by five O atoms from three 5-carboxybenzene-1,2,4-tricarboxylate ligands and by one water molecule in a highly distorted octahedral geometry. The 5-carboxybenzene-1,2,4-tricarboxylate ligands bridge the CdII ions, resulting in the formation of a three-dimensional structure. Intra- and intermolecular O—H...O hydrogen bonds are present throughout the three-dimensional structure.

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8

Dolai, Malay, Abhishake Mondal, Jun-Liang Liu, and Mahammad Ali. "Three novel mononuclear Mn(iii)-based magnetic materials with square pyramidal versus octahedral geometries." New Journal of Chemistry 41, no. 19 (2017): 10890–98. http://dx.doi.org/10.1039/c7nj02919e.

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Single crystal X-ray diffraction studies reveal that complexes 1 and 2 have square pyramidal geometry and 3 has octahedral geometry, which showed a dependence of negative anisotropy (D) values on the electronic, geometry and packing effects.

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9

Rastogi, Raj Kamal, Sonu Sharma, Gulshan Rastogi, and Alok K. Singh. "SYNTHESIS AND CHARACTERIZATION OF TI (III), V (III),VO (IV), MOO (V),FE (II) AND FE (III) COMPLEXES OF BENZIL- 2,4-DINITROPHENYL HYDRAZONE P-BROMO ANILINE." Green Chemistry & Technology Letters 2, no. 4 (2016): 177. http://dx.doi.org/10.18510/gctl.2016.242.

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The complexes of Benzil-2, 4-dinitrophenyl hydrazone-p- bromo aniline with Ti(III),V(III), VO(IV),MoO (V), Fe(II), Fe(III) have synthesized and characterized by elemental analysis, magnetic measurement data, molar conductance, TGA,UV-visible and IR spectra data. The complexes of Ti (III), V (III), Fe (II) and Fe (III) have octahedral geometry while VO (IV) and MoO(V) have distorted octahedral geometry due to the presence of M=O moiety.

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10

Vashi, R. T., C. D. Shelat, and Himanshu Patel. "Synthesis, Spectroscopic Studies and Antifungal Activity of 2-[(4(3-Chlorophenyl) piperazine-1-yl)methyl]-3-[8-hydroxy quinolin-5-yl]-3(H)-quinazolin-4-one Ligand and its Chelates." E-Journal of Chemistry 7, s1 (2010): S163—S168. http://dx.doi.org/10.1155/2010/701409.

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The novel ligand HL6was synthesized using anthranilic acid and it was undergo the chelating reaction with Cu(II), Ni(II), Co(II), Mn(II) and Zn(II) to prepare transition metal chelates. These chelates were characterized by physicochemical methods such as elemental analysis, conductometric studies, magnetic susceptibility, FT-IR, NMR and electronic spectra. The stoichiometry of the complexes has been found to be 1: 2 (Metal: ligand). An octahedral geometry around Co(II), Ni(II) and Mn(II), distorted octahedral geometry around Cu(II) and tetrahedral geometry around Zn(II) have been proposed. The antifungal activity of ligand and its metal chelates were conducted against various fungi.

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11

Haller, Rainis, and Johann Langemets. "Geometry of Banach spaces with an octahedral norm." Acta et Commentationes Universitatis Tartuensis de Mathematica 18, no. 1 (2014): 125. http://dx.doi.org/10.12697/acutm.2014.18.13.

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12

Coropceanu, Eduard B., Ana Dreab, and Lilia Croitor. "Two ZnIImononuclear coordination compounds with pyridinedicarboxylate and auxiliaryN-(pyridin-4-ylmethylidene)hydroxylamine ligands." Acta Crystallographica Section C Structural Chemistry 70, no. 12 (2014): 1101–4. http://dx.doi.org/10.1107/s2053229614023109.

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Two new mononuclear coordination compounds, bis{4-[(hydroxyimino)methyl]pyridinium} diaquabis(pyridine-2,5-dicarboxylato-κ2N,O2)zincate(II), (C6H7N2O)2[Zn(C7H3NO4)2(H2O)2], (1), and (pyridine-2,6-dicarboxylato-κ3O2,N,O6)bis[N-(pyridin-4-ylmethylidene-κN)hydroxylamine]zinc(II), [Zn(C7H3NO4)(C6H6N2O)2], (2), have been synthesized and characterized by single-crystal X-ray diffractometry. The centrosymmetric ZnIIcation in (1) is octahedrally coordinated by two chelating pyridine-2,5-dicarboxylate ligands and by two water molecules in a distorted octahedral geometry. In (2), the ZnIIcation is coordinated by a tridentate pyridine-2,6-dicarboxylate dianion and by twoN-(pyridin-4-ylmethylidene)hydroxylamine molecules in a distortedC2-symmetric trigonal bipyramidal coordination geometry.

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13

Melník, Milan, and Marian Koman. "Pyridine-2,6-dicarboxylates in monomeric iron complexes – structural aspects." Reviews in Inorganic Chemistry 40, no. 2 (2020): 75–89. http://dx.doi.org/10.1515/revic-2019-0017.

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AbstractThis review includes 70 monomeric high-spin complexes of the following general compositions: [Fe(II)(η3-pdc)(L)3], [Fe(III)(η3-pdc)(L)3]+, [Fe(II)(η3-pdc)2]2− and [Fe(III)(η3-pdc)2]− (pdc = pyridine-2,6-dicarboxylate (−2)). Each Fe(II) atom has a distorted octahedral geometry. The Fe(III) atoms have a distorted octahedral geometry (most common) and in some examples have a distorted pentagonal-bipyramidal geometry. The chelating donor ligands create varieties of n-membered metallocyclic rings: ONO, OCO, NC2N, OC2N, OC2NO and OC3O. Some cooperative effects between Fe(II) and Fe(III) complexes were found and discussed. There are complexes that are examples of distortion isomerism.

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14

Ourari, Ali, Yasmina Ouennoughi та Sofiane Bouacida. "Tris(2-{[2-(4-methoxyphenyl)ethyl]iminomethyl}phenolato-κ2 N,O 1)cobalt(III)". Acta Crystallographica Section E Structure Reports Online 68, № 6 (2012): m803—m804. http://dx.doi.org/10.1107/s1600536812023033.

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In the title compound, [Co(C16H16NO2)3], the CoIII atom is six-coordinated in an irregular octahedral geometry by three N,O-chelating 2-{[2-(4-methoxyphenyl)ethyl]iminomethyl}phenolate groups. One of the three methoxy group is disordered over two sets of sites with an occupancy ratio of 0.768 (5):0.232 (5). The crystal packing can be described by alternating zigzag layers of organic ligands and CoN3O3 octahedra along the c axis. There are no classical hydrogen bonds in the structure, but C—H...π interactions occur.

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15

Lin, Yichao, Minghui Guo, Jin Liu, Laijin Tian, and Xicheng Liu. "Synthesis and structural characterization of the complexes of 2-(menthoxycarbonyl)ethyltin chloride." Main Group Metal Chemistry 42, no. 1 (2019): 37–45. http://dx.doi.org/10.1515/mgmc-2019-0003.

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AbstractThe complexes of 2-(menthoxycarbonyl)ethyltin chloride, MenOCOCH2CH2SnCl3⋅L (Men = Menthyl, L = benzyl phenyl sulfoxide (bpSO), 1; 2,2’-bipyridine (bpy), 2; 1,10-phenanthroline (phen), 3) and [MenOCOCH2CH2SnCl2(OCH3)]2 (4), have been synthesized and characterized by means of elemental analysis, FT-IR, NMR (1H, 13C and 119Sn) spectra. The crystal structures of 1, 3 and 4 have been determined by single crystal X-ray diffraction. The tin atoms in 1-4 are all hexa-coordinated. The tin atom in 1 adopts a distorted [CSnCl3O2] octahedral geometry with an oxygen atom of the ligand and an intramolecular coordination of the oxygen atom from the carbonyl group to the tin atom. Complex 3 possesses a distorted [CSnCl3N2] octahedral geometry with two nitrogen atoms of a chelating phen ligand. The carbonyl oxygen atom of the ester moiety is not coordinating. Compound 4 is a centrosymmetric dimer with a four-membered Sn2O2 ring, and the tin atom has a distorted [CSnCl2O3] octahedral geometry with an intramolecular C=O→Sn coordination and intermolecular methoxy bridging.

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16

Ma, Yu-Hong, Hong-Wei Yang, Jing-Tuan Hao, Pi-Zhuang Ma та Ting Yao. "Poly[di-μ9-citrato-tetrasodiumzinc]". Acta Crystallographica Section E Structure Reports Online 69, № 12 (2013): m672. http://dx.doi.org/10.1107/s1600536813030067.

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In the title compound, [Na4Zn(C6H5O7)2]n, the ZnIIion lies on an inversion center and is coordinated by six O atoms from two citrate ligands, forming a distorted octahedral geometry. There are two crystallographically independent Na+cations in the asymmetric unit. One Na+cation exhibits a distorted square-pyramidal geometry defined by five O atoms from four citrate ligands. The other Na+cation is surrounded by six O atoms from five citrate ligands in a distorted octahedral geometry. The Na+cations are bridged by citrate carboxylate groups, forming a layer parallel to (100). The layers are further assembled into a three-dimensional network with the [Zn(citrate)2]4−building units as `pillars'; O—H...O hydrogen bonds also stabilize the structure.

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17

Ahmed Rasheed Al-qasii, Nada, Ali Taleb Bader, and Zaied Mosaa. "Synthesis and Characterization of a Novel Azo-Dye Schiff Base and Its Metal Ion Complexes Based on 1,2,4-Triazole Derivatives." Indonesian Journal of Chemistry 23, no. 6 (2023): 1555. http://dx.doi.org/10.22146/ijc.83509.

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The study focused on producing and examining the properties of the 2-(((3-mercapto-5-(4-nitrophenyl)-4H-1,2,4-triazol-4-yl)imino)methyl)-4-(((4-mercaptophenyl) diazenyl)phenol) ligand (L) and its complexes with three transition metal ions, namely Ni(II), Co(II), and Cu(II). The ligand was formed through diazotization and coupling reactions between 4-aminobenzenethiol and a coupling Schiff base derived from 1,2,4-triazole. The characterization of the ligand and its metal ion complexes was carried out using analytical techniques such as FTIR, 1H- and 13C-NMR, UV-visible spectroscopy, and thermal analysis (TGA and DTG). Various physical methods were employed to synthesize and analyze the properties of the three mononuclear Co(II), Ni(II), and Cu(II) complexes with the azo-dye Schiff's base ligand. Based on the microanalysis and spectroscopic results, it was determined that the coordination between the azo Schiff base ligand and the central metal ion occurred through the NOS-donating atoms of the ligand. The analysis of the electronic spectra revealed that the synthesized Co(II) and Ni(II) complexes exhibited an octahedral geometry, while the Cu(II) complex had a distorted octahedral geometry. The implications of the finding regarding the octahedral and distorted-octahedral geometries include expanding the structural diversity in coordination chemistry, providing insights into ligand-metal interactions, and understanding the influence of geometry on properties.

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18

Dorazco-Gonzalez, Alejandro, Ruben A. Toscano, Virginia Gómez-Vidales та Jesús Valdés-Martínez. "Ethylenediammonium tetraaquabis(pyridine-3,5-dicarboxylato-κN)cuprate(II) dihydrate". Acta Crystallographica Section E Structure Reports Online 62, № 5 (2006): m1027—m1029. http://dx.doi.org/10.1107/s1600536806012517.

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In the title compound, (C2H10N2)[Cu(C7H3NO4)2(H2O)4]·2H2O, the CuII ion occupies a special position on an inversion center and has an elongated octahedral geometry with the pyridine-3,5-dicarboxylate ligands in trans positions. The ethylenediammonium cation is also in a special position on an inversion center located at the mid-point of the C—C bond. Multiple crystallographically independent hydrogen bonds form a three-dimensional network in the crystal structure. π–π Interactions between aromatic rings of the pyridine-3,5-dicarboxylate ligand are observed. The electron-spin resonance (ESR) spectrum is in agreement with an elongated octahedral geometry.

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19

Gao, Bo, Xiang Li, Ranlong Duan та Xuan Pang. "Titanium complexes with octahedral geometry chelated by salen ligands adopting β-cis configuration for the ring-opening polymerisation of lactide". New Journal of Chemistry 39, № 4 (2015): 2404–8. http://dx.doi.org/10.1039/c4nj02266a.

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20

G., L. CHOUDHARY, R. PRASAD S., and RAHMAN A. "Synthesis, Magnetic and Spectral Studies of some Schiff Base Chelates of Iron-, Cobalt-, Nickel-, Zinc-, Cadmium- and Mercury(II)." Journal of Indian Chemical Society Vol. 74, Sep 1997 (1997): 683–85. https://doi.org/10.5281/zenodo.5895368.

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Research Laboratories. P. G. Department of Chemistry, Sahibganj College, Sahibganj-816 109 <em>Manuscript received 27 April 1994, revised 6 May 1996, accepted 9 August 1996</em> The Schiff base ligands form complexes with divalent metal ions of different stoichiometries. The Fe<sup>II</sup>, Co<sup>II</sup> and Ni<sup>ll</sup> complexes are six-coordinated with an octahedral or distorted octahedral geometry and the Zn<sup>II</sup>, Cd<sup>ll</sup> and Hg<sup>ll</sup> complexes are four-coordinated with a tetrahedral geometry around the metal ions. Metal chlorides are more toxic in comparison to their respective complexes and ligands.

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21

Haaland, Arne, Andreas Hammel, Kristin Rypdal, and Hans V. Volden. "The coordination geometry of gaseous hexamethyltungsten is not octahedral." Journal of the American Chemical Society 112, no. 11 (1990): 4547–49. http://dx.doi.org/10.1021/ja00167a065.

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22

Shen, Mingzuo, Henry F. Schaefer, and Harry Partridge. "Tungsten hexahydride (WH6). An equilibrium geometry far from octahedral." Journal of Chemical Physics 98, no. 1 (1993): 508–21. http://dx.doi.org/10.1063/1.464646.

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23

Kosovic, Milica, Sladjana Novakovic, Zeljko Jacimovic, et al. "Synthesis, crystal structure and biological activity of copper(II) complex with 4-nitro-3-pyrazolecarboxylic ligand." Journal of the Serbian Chemical Society 85, no. 7 (2020): 885–95. http://dx.doi.org/10.2298/jsc190724133k.

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The reaction of 4-nitro-3-pyrazolecarboxylic acid and Cu(OAc)2?H2O in ethanol resulted in a new coordination compound [Cu2(4-nitro-3- -pzc)2(H2O)6]2H2O (4nitro-3pzc = 4-nitro-3-pyrazolecarboxylate). The compound was investigated by means of single-crystal X-ray diffraction and infrared spectroscopy. The biological activity of the complex was also tested. In the crystal structure of [Cu2(4nitro-3-pzc)2(H2O)6]2H2O, the Cu(II) ion is in a distorted [4+2] octahedral coordination due to the Jan?Teller effect. A survey of the Cambridge Structural Database showed that the octahedral coordination geometry is generally rare for pyrazole-bridged Cu(II) complexes. In the case of Cu(II) complexes with the 3-pyrazolecarboxylato ligands, no complexes with a similar octahedral coordination geometry have been reported. Biological research based on determination of the inhibition effect of the commercial fungicide Cabrio top and the newly synthesized complex on Ph. viticola were performed using the phytosanitary method.

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24

Mitsuhashi, Ryoji, Hiroshi Sakiyama, and Yoshihito Hayashi. "Slow Magnetic Relaxation in Cobalt(II) Complexes with One-Dimensional Hydrogen-Bonded Networks." Magnetochemistry 9, no. 1 (2023): 17. http://dx.doi.org/10.3390/magnetochemistry9010017.

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Two new cobalt(II) complexes with an unsymmetrical bidentate ligand, 2-(1,4,5,6-tetrahydropyrimidin-2-yl)-6-methoxyphenol (H2mthp), were synthesized and crystallographically characterized. Tetra- and hexa-coordinate mononuclear complexes were selectively obtained by adjusting the stoichiometry of the base. The coordination geometry of hexa-coordinated complex was severely distorted from an ideal octahedron, due to the NO5 coordination environment from the mixed coordination of one Hmthp− and two H2mthp ligands. Both complexes formed one-dimensional chain networks by hydrogen-bond and N-H···π interactions. Single-molecule magnet behavior was observed for the tetrahedral complex under zero magnetic field. The relatively short Co···Co distances induced non-zero intermolecular magnetic coupling, which split the ground ±Ms levels to suppress quantum-tunneling of magnetization. In the octahedral complex, by contrast, the distance was not short enough to induce the coupling. As a consequence, single-molecule magnetic behavior was observed for the octahedral complex only in the presence of an external static field.

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25

Maire du Poset, Aline, Andrea Zitolo, Fabrice Cousin, Ali Assifaoui, and Adrien Lerbret. "Evidence for an egg-box-like structure in iron(ii)–polygalacturonate hydrogels: a combined EXAFS and molecular dynamics simulation study." Physical Chemistry Chemical Physics 22, no. 5 (2020): 2963–77. http://dx.doi.org/10.1039/c9cp04065j.

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26

El-Tabl, Abdou Saad, Moshira Mohamed Abd El-Waheed, Mohammed Ahmed Wahba, and Nahla Abd El-Halim Abou El-Fadl. "Synthesis, Characterization, and Anticancer Activity of New Metal Complexes Derived from 2-Hydroxy-3-(hydroxyimino)-4-oxopentan-2-ylidene)benzohydrazide." Bioinorganic Chemistry and Applications 2015 (2015): 1–14. http://dx.doi.org/10.1155/2015/126023.

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Novel metal(II) complexes derived from 2-hydroxy-N′-((Z)-3-(hydroxyimino)-4-oxopentan-2-ylidene)benzohydrazide ligand (H2L) were synthesized and characterized by elemental and thermal analyses (DTA and TGA), IR, UV-VIS,1H-NMR, ESR and mass spectroscopy, magnetic susceptibilities, and conductivities measurements. The complexes adopt distorted octahedral geometry. The ESR spectra of the solid copper(II) complexes are characteristic tod9configuration and have an axial symmetry type of ad(x2-y2)ground state. Thegvalues confirmed the tetragonal octahedral geometry with a considerably ionic or covalent environment. The cytotoxic activity of the ligand and its metal complexes showed potent cytotoxicity effect against growth of human liver cancer HepG2 cell lines compared to the clinically used Sorafenib (Nexavar).

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27

Chohan, Zahid H., S. K. A. Sherazi, M. Praveen, and M. S. Iqbal. "Synthesis, Ligational and Biological Properties of Cobalt(II), Copper(II), Nickel(II) and Zinc(II) Complexes With Pyrazinedicarboxaimide Derived Furanyl, Thienyl and Pyrrolyl Compounds." Metal-Based Drugs 5, no. 6 (1998): 347–54. http://dx.doi.org/10.1155/mbd.1998.347.

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Preparation, ligational and biological properties of some pyrazinedicarboxaimide derived furanyl, thienyl and pyrrolyl compounds with Co(ll), Cu(ll), Ni(ll) and Zn(ll) metals are described. Magnetic moments, electronic, infrared, nuclear magnetic resonance spectra and elemental analysis data indicate that co-ordination of the ligands with the metal ions take place through the pyrazine ring nitrogen, azomethine nitrogen and heteroatom of heterocyclic ring system. The compounds are all novel and are proposed to possess an octahedral geometry for Co(ll) and Ni(ll), and a distorted octahedral geometry for Cu(ll) and Zn(ll) complexes. The comparative biological properties of the title ligands and their metal chelates against different bacterial species are also described.

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28

Darari, Mohamed, Antonio Francés-Monerris, Bogdan Marekha, et al. "Towards Iron(II) Complexes with Octahedral Geometry: Synthesis, Structure and Photophysical Properties." Molecules 25, no. 24 (2020): 5991. http://dx.doi.org/10.3390/molecules25245991.

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The control of ligand-field splitting in iron (II) complexes is critical to slow down the metal-to-ligand charge transfer (MLCT)-excited states deactivation pathways. The gap between the metal-centered states is maximal when the coordination sphere of the complex approaches an ideal octahedral geometry. Two new iron(II) complexes (C1 and C2), prepared from pyridylNHC and pyridylquinoline type ligands, respectively, have a near-perfect octahedral coordination of the metal. The photophysics of the complexes have been further investigated by means of ultrafast spectroscopy and TD-DFT modeling. For C1, it is shown that—despite the geometrical improvement—the excited state deactivation is faster than for the parent pseudo-octahedral C0 complex. This unexpected result is due to the increased ligand flexibility in C1 that lowers the energetic barrier for the relaxation of 3MLCT into the 3MC state. For C2, the effect of the increased ligand field is not strong enough to close the prominent deactivation channel into the metal-centered quintet state, as for other Fe-polypyridine complexes.

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29

Stobie, Keira, Zoe R. Bell-Reeves, Michael D. Ward, and Jon A. McCleverty. "Nitrosyl Tris(3,5-dimethylpyrazolyl)borato Complexes of Molybdenum Binding Pyridine Ligands with Electron-Withdrawing Groups at the 3-Position." Collection of Czechoslovak Chemical Communications 66, no. 2 (2001): 355–62. http://dx.doi.org/10.1135/cccc20010355.

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The octahedral nitrosyl complexes [MoCl(NO)(3-PhCH=CHCOpy)(TpMe,Me)] and [MoCl(NO){3,5-(MeCO)2py}(TpMe,Me)] (py = pyridyl) were synthesized and characterized spectroscopically. Both complexes underwent reduction and oxidation giving anionic and cationic species, respectively. Both complexes were also characterized by X-ray crystallography that confirmed their essential octahedral geometry and showed that the Mo-NO bond distance reflected the acceptor ability of the pyridine ligands.

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30

Guan, Guizhi, Yuxiang Gao, Lixia Wang та Tao Wang. "Bis(cyanido-κC)bis(1,10-phenanthroline-κ2 N,N′)chromium(III) bis(azido-κN)[N,N′-(o-phenylene)bis(pyridine-2-carboxamide)-κ4 N]chromate(III) monohydrate". Acta Crystallographica Section E Structure Reports Online 63, № 11 (2007): m2750. http://dx.doi.org/10.1107/s1600536807049872.

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The title compound, [Cr(CN)2(C12H8N2)2][Cr(N3)2(C18H12N4O2)]·H2O, contains [CrIII(CN)2(phen)2]+ cations (phen is 1,10-phenanthroline) and [CrIII(N3)2(bpb)]− anions [bpb is 1,2-bis(pyridine-2-carboxamido)benzene or N,N′-(o-phenylene)bis(pyridine-2-carboxamide)]. In the cations, the CrIII atom is coordinated by two phen ligands and two cyanide ligands in a distorted octahedral geometry. In the anions, the CrIII atom is coordinated by the tetradentate bpb ligand and two azide ions, forming a distorted octahedral geometry. There is one solvent water molecule per cation–anion pair, which forms hydrogen bonds to one carbonyl group of the bpb ligand and to the terminal N atom of one cyanide ligand.

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31

Rahut, Sibsankar, Awinash Bharti, and Jayanta Kumar Basu. "Optical and electronic configuration of a novel semiconductor-silver nitroprusside for enhanced electrocatalytic and photocatalytic performance." Catalysis Science & Technology 7, no. 24 (2017): 6092–100. http://dx.doi.org/10.1039/c7cy01940h.

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32

Ding, Zhong-Yu, Yin-Shan Meng, Yi Xiao, Yi-Quan Zhang, Yuan-Yuan Zhu, and Song Gao. "Probing the influence of molecular symmetry on the magnetic anisotropy of octahedral cobalt(ii) complexes." Inorganic Chemistry Frontiers 4, no. 11 (2017): 1909–16. http://dx.doi.org/10.1039/c7qi00547d.

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33

Sergienko, V. S., and A. V. Churakov. "Structural Features of d2-Rhenium(V) Monomeric Octahedral Dioxocomplexes with Tridentate-Chelate, Monodentate Ligands [ReO2(Ltri)(Lmono)], and Tetradentate-Chelate Ligands [ReO2(Ltetra)] (A Review)." Журнал общей химии 94, no. 2 (2024): 275–84. http://dx.doi.org/10.31857/s0044460x24020135.

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Molecular geometry features of 21 structurally characterized mononuclear octahedral dioxocomplexes of d2-rhenium(V) with mono-, tri- and tetradentate ligands [ReO2(Ltri)(Lmono)], [ReO2(Ltetra)] are discussed. In eleven cases, multiple-bonded Ooxo ligands are arranged in trans-positions to each other with OoxoReOoxo angles ranging within 172.9–180°. In ten structures, the ReO2 unit adopts cis-configuration with OoxoReOoxo angles vary within 106.7–124.8°. Re atoms possess either trans-octahedral coordination environment ReOoxo2X4 (X = N, P, As, O) or cis-structure ReOoxo2N2O2. Bonds Re=Ooxo in monomeric octahedral dioxocompounds d2-Re(V) (mean length 1.772 Å) are significantly longer those observed for monooxocomplexes d2-Re(V) (1.676–1.699 Å).

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34

Bala, Muhammad D., Apollinaire Munyaneza та Neil J. Coville. "Dicarbonyl(η5-cyclopentadienyl)iodoruthenium(II)". Acta Crystallographica Section E Structure Reports Online 62, № 7 (2006): m1538—m1539. http://dx.doi.org/10.1107/s1600536806020186.

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35

Berdugo, Erick, та Edward R. T. Tiekink. "Bis(O,O′-diisopropyl dithiophosphato-κ2 S,S′)(1,10-phenanthroline)nickel(II)". Acta Crystallographica Section E Structure Reports Online 63, № 11 (2007): m2688. http://dx.doi.org/10.1107/s1600536807048659.

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The Ni atom in the monomeric title compound, [Ni(C6H14O2PS2)2(C12H8N2)], is within a distorted octahedral N2S4 geometry, defined by two chelating dithiophosphate ligands and a chelating 1,10-phenanthroline ligand.

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36

Rashmi, Sharma, and S. Sindhu R. "Synthesis and characterization of mixed ligand complexes of manganese-, iron-, cobalt- and nickel(II) with some disubstituted pyridines and catechol." Journal of Indian Chemical Society Vol. 80, Sep 2003 (2003): 845–47. https://doi.org/10.5281/zenodo.5837638.

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Department of Chemistry, Regional Institute of Education, Bhopal-462 013, India <em>E-mail : </em>drrssindhuncert@yahoo.com                                 <em>Fax : </em>91-755-661668 <em>Manuscript received 7 January 2002, revised 20 November 2002, accepted 16 April 2003</em> Mixed ligand complexes of the type (NH<sub>4</sub>)<sub>2</sub>[M(L<sub>1</sub>)<sub>2</sub>L<sub>2</sub>]; M = Ma<sup>ll</sup>, Fe<sup>ll</sup>, Co<sup>ll</sup> or N1<sup>ll</sup> , HL<sub>1</sub> = 2,3-dihydroxypyridine or 2-amino3-hydroxypyridine; H<sub>2</sub>L<sub>2</sub> = catechol, have been synthesized. All the complexes have octahedral geometry. Thermal stability, order of reaction, apparent activation energy and heat of reaction have been determined. The thermal stability order with respect to metal is, Mn < Fe < Co < Ni.

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37

Braga, Susana S., Ana C. Coelho, Isabel S. Gonçalves, and Filipe A. Almeida Paz. "(2,2′-Bipyridine)tetracarbonylmolybdenum(0)." Acta Crystallographica Section E Structure Reports Online 63, no. 3 (2007): m780—m782. http://dx.doi.org/10.1107/s1600536807007234.

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38

Rafizadeh, Masoud, Hamid Reza Saadati Moshtaghin та Vahid Amani. "Tris(ethylenediamine-κ2N,N′)nickel(II) bis(dimethyl phosphate)". Acta Crystallographica Section E Structure Reports Online 68, № 8 (2012): m1032. http://dx.doi.org/10.1107/s1600536812029984.

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In the title compound, [Ni(C2H8N2)3][O2P(OCH3)2]2, the NiIIatom is six-coordinated in a distorted octahedral geometry by six N atoms from three ethylenediamine ligands. The P atoms of the anions adopt a distorted tetrahedral geometry. In the crystal, intermolecular N—H...O and C—H...O hydrogen bonds link the cations and anions into a three-dimensional network.

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39

Wang, Minji, Tsz Pui Lai, Li Wang, et al. "“Anion clamp” allows flexible protein to impose coordination geometry on metal ions." Chemical Communications 51, no. 37 (2015): 7867–70. http://dx.doi.org/10.1039/c4cc09642h.

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X-ray crystal structures of human serum transferrin (77 kDa) with Yb<sup>III</sup> or Fe<sup>III</sup> bound to the C-lobe and malonate as the synergistic anion show that the large Yb<sup>III</sup> ion causes the expansion of the metal binding pocket while octahedral metal coordination geometry is preserved, an unusual geometry for a lanthanide ion.

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40

Saravanan, B., A. Jayamani, N. Sengottuvelan, G. Chakkaravarthi та V. Manivannan. "Di-μ-hydroxido-κ4O:O-di-μ-perchlorato-κ4O:O′-bis[(2,2′-bipyridine-κ2N,N′)copper(II)]". Acta Crystallographica Section E Structure Reports Online 69, № 11 (2013): m600. http://dx.doi.org/10.1107/s1600536813027852.

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In the title binuclear copper(II) complex, [Cu2(ClO4)2(OH)2(C10H8N2)2], the CuIIion is coordinated in the form of a Jahn–Teller distorted octahedron by two bipyridine N atoms, two perchlorate O atoms and two hydroxide O atoms, and displays a distorted octahedral geometry. The molecule belongs to the symmetry point groupC2h. The CuIIion is located on a twofold rotation axis and the hydroxide and perchlorate ligands are located on a mirror plane. Within the dinuclear molecule, the Cu...Cu separation is 2.8614 (7) Å. The crystal structure exhibits O—H...O, C—H...O and π–π [centroid–centroid distance = 3.5374 (13) Å] interactions.

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41

Iwadate, Yasuhiko, Takuma Iida, Kazuko Fukushima, Junichi Mochinaga, and Marcelle Gaune-Escard. "X-Ray Diffraction Study on the Local Structure of Molten ErCl3." Zeitschrift für Naturforschung A 49, no. 7-8 (1994): 811–14. http://dx.doi.org/10.1515/zna-1994-7-814.

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Abstract The short range structure of molten ErCl3 at 1053 K was investigated by X-ray diffraction. The nearest neighbour distance of Er3+-Cl- and the coordination number of Cl- around Er3+ were estimated to be 2.63 Å and 5.8 Å, respectively, and the Er3+-Er3+ and Cl--Cl- distances 4.05 Å and 3.75 Å, respectively. The ratio of the anion-anion pair distance to the cation-anion pair distance (r--/r+-) was, therefore, 1.43, being close to 1.41, characteristic of octahedral geometry. These results indicate that ErCl63--octahedra exist in molten ErCl3. Probably Er2Clio and a small amount of Er2Cl115- ions are formed according to the geometrical calculations of bond lengths and bond angles.

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42

Jäger, Michael, Amanda Smeigh, Florian Lombeck, et al. "Cyclometalated RuIIComplexes with Improved Octahedral Geometry: Synthesis and Photophysical Properties." Inorganic Chemistry 49, no. 2 (2010): 374–76. http://dx.doi.org/10.1021/ic9020788.

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43

Mahal, Eti, Shyama Charan Mandal, and Biswarup Pathak. "Understanding the role of spacer cation in 2D layered halide perovskites to achieve stable perovskite solar cells." Materials Advances 3, no. 5 (2022): 2464–74. http://dx.doi.org/10.1039/d1ma01135a.

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Intermolecular H-bonding between organic cations results in the highly rigid geometry of 2D layered halide perovskites leading to reduced octahedral distortion and inorganic layer separation. This improves the optoelectronic property of the materials.

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44

Xu, Wei, та Jian-Li Lin. "Dichloridobis(1,10-phenanthroline-κ2 N,N′)tungsten(II)". Acta Crystallographica Section E Structure Reports Online 63, № 3 (2007): m859—m861. http://dx.doi.org/10.1107/s1600536807008148.

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In the title compound, [WCl2(C12H8N2)2], the W atom has a distorted six-coordinate octahedral geometry. There are some π–π stacking interactions in the structure, which are responsible for the supramolecular assembly.

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45

Kumar, Manish, Neetika Lal, Pratibha Mehta Luthra, and Dhanraj T. Masram. "Exploring the binding and cleavage activities of nickelII complexes towards DNA and proteins." New Journal of Chemistry 45, no. 15 (2021): 6693–708. http://dx.doi.org/10.1039/d0nj06210c.

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Three novel nickel(ii) complexes with cis octahedral geometry display excellent binding and cleavage affinity towards DNA and proteins. Furthermore, all complexes show superior cytotoxicity against human lung (A549) and breast (MCF-7) tumor cells.

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46

Xu, Bin, Yan-Yan Zhang, Wen-Long Liu, and Xiao-Ya Hu. "Hexaaquanickel(II) bis{[N-(2-hydroxybenzylidene)alanylglycinato]cuprate(II)} dodecahydrate." Acta Crystallographica Section E Structure Reports Online 62, no. 7 (2006): m1508—m1509. http://dx.doi.org/10.1107/s1600536806021179.

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The crystal structure of the title compound, [Ni(H2O)6][Cu(C12H11N2O4)]2·12H2O, consists of CuII complex anions, NiII complex cations and solvent water molecules. The CuII ion is located on a general position and coordinated by a Schiff base ligand with a square-planar CuN2O2 geometry. The NiII ion is located on an inversion center and coordinated by six water molecules in an octahedral geometry.

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47

Sheldrick, W. S., and C. Horn Fachbereich. "Regular Octahedral Coordination of As(III) in the Anion [As3Br12]3- Structural Correlation of the Antibonding Influence of the As 4s-Orbital in Bromoarsenates(III)." Zeitschrift für Naturforschung B 44, no. 4 (1989): 405–11. http://dx.doi.org/10.1515/znb-1989-0407.

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The bromoarsenates(lll) [Et4N]3[As3Br12] (1). [Ph4P]2[As2Br8] (2), [(n-prop)4N]2[As2Br8] (3) and {[pipH]3[As2Br9] · [pipH]Br} (4) have been prepared and their structures established by X-ray structural analysis. The central As atom in the novel face-bridged trioctahedral species [As3Br12] displays an effectively regular octahedral coordination in one of the two independent anions in the unit cell of 1. The As-Br distances are 2.671 (1) - 2.672(2) Å with Br-A s-Br angles in the range 88.8(1)-91.2(1)°. In contrast the outer As atoms exhibit a severely distorted octahedral geometry with three short As - Br terminal bonds (2.404(2)-2.409(2) Å). The [As2Br8]2- anions in 2 and 3 are centrosymmetric with the As atoms displaying a square-pyramidal coordination. A structural correlation of opposite As-Br distances in the linear three-centre Br-As···Br interactions is presented. The sum of the bond valences in bromoarsenates(III) is a minimum for the regular octahedral geometry, reflecting, thereby, the influence of the As 4s-orbital in the antibonding 2a1g MO. An empirical expression for As-Br distances in bromoarsenates(III) is derived.

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48

Albotani, Asem S. A. "SYNTHESIS, CHARACTERIZATION, IN SILICO SCREENING FOR MOLECULAR DOCKING AND COMPUTATIONAL EXPLORATION OF SOME NOVEL METAL COMPLEXES DERIVED FROM AMPICILLIN - ISATINE SCHIFF BASES." New Materials, Compounds and Applications 9, no. 1 (2025): 109–22. https://doi.org/10.62476/nmca.91109.

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The ampicillin - Isatine Schiff base ligand was prepared from the Isatine and ampicillin which is an antibiotic belonging to the aminopenicillin class of the penicillin family. The drug is used to prevent and treat several bacterial infections and its novel Ni, Co, Mn, Zn and Cu complexes have been synthesized. The characterization of these new complexes has been made by physical properties in addition to microanalysis and FT-IR spectroscopic technique of FT-IR and the electronic spectra, molar conductivity of complexes which indicated the validity of two doner atoms and therefore that this coordination occurred via a bidentate ligand with the two chloride atoms which was proved by the non-electrolyte complexes and the ligand donor atoms were the oxygen atom of the exocyclic carbonyl of cyclic (β-lactam ring) and the acyclic amide oxygen atom of the ampicillin, the magnetic susceptibility pointed and proved that the bivalent Mn and Co complexes (IIb-c) showed high spin octahedral geometry, while the bivalent Ni complex (IIa) shows low spin distorted octahedral geometry, but bivalent Cu complex (IId) and Zn complex (IIe) show low magnetic moment indicate low spin distorted octahedral geometry. The docking study revealed that the newly synthesized nickel complex (IIa) demonstrates significant potential in inhibiting the enzymes KacT, CinB and Tryptophanase. The strong interactions observed between the compound and the target enzymes suggest its viability as a promising therapeutic candidate.

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49

Kumar, Manish, K. K. Verma, and Sapana Garg. "Some Organotellurium(IV) Complexes of 1-Methyl-3-(p-tolylimino)indolin-2-one Schiff Base." Asian Journal of Chemistry 33, no. 6 (2021): 1236–44. http://dx.doi.org/10.14233/ajchem.2021.23159.

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Six new hexa-coordinated organotellurium(IV) complexes of type RTeCl3·NMeIPT and R2TeCl2·NMeIPT (R = 4-hydroxyphenyl, 4-methoxyphenyl or 3-methy-4-hydroxyphenyl; NMeIPT(L) = Schiff base (1-methyl-3-(p-tolylimino)indolin-2-one) derived from condensation of 4-methylisatin and p-toluidine) have been synthesized and characterized by different spectral studies like elemental analyses, molar conductance, infrared, mass spectrometry, 1H NMR, 13C NMR and UV-visible spectroscopy. On the basis of spectroscopic data, it is evident that Schiff base behaves as NO donor bidentate ligand via azomethine nitrogen atom and oxygen atom from carbonyl group for all the tellurium(IV) complexes. The results showed that all the organotellurium(IV) complexes possess distorted octahedral geometry. Geometry of the all organotellurium(IV) complexes was optimized and their theoretical quantum mechanical parameters were calculated. This computational study also suggests octahedral geometry for complexes. The antimicrobial activity of NMeIPT and all the organotellurium(IV) complexes were screened against bacteria i.e. Xanthomonas campestris and Bacillus cereus and fungi i.e. Fusarium oxysporum, Candida albicans and Sclerotinia sclerotium.

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50

Haoudi-Mazzah, Amal, Ahmed Mazzah, Hans-Georg Schmidt, Mathias Noltemeyer, and Herbert W. Roesky. "Synthese und Struktur von achtgliedrigen Titan- und Zirkon-haltigen Siloxanringen / Synthesis and Structure of Eight-Membered Titanium and Zirconium Containing Siloxane Rings." Zeitschrift für Naturforschung B 46, no. 5 (1991): 587–92. http://dx.doi.org/10.1515/znb-1991-0505.

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Reaction of (tBu)2Si(OH)2 with TiCl4, TiBr4, TiI4, and ZrCl4 affords eight-membered rings 2a-2d. The X-ray structural analysis of 2a, 2b and 2d reveals in 2a and 2b tetrahedral and in 2d octahedral coordination at the transition metal atoms. The octahedral geometry in 2d is due to two additional coordinated solvent molecules. The Ti—O bond lengths in 2a and 2b are short indicating multiple bonding. Compounds 2a-2d are thermodynamically very stable having melting points above 250 °C.

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