Log in

Relevant bibliographies by topics / Bond Angles / Journal articles

To see the other types of publications on this topic, follow the link: Bond Angles.

Journal articles on the topic 'Bond Angles'

Author: Grafiati

Published: 4 June 2021

Last updated: 26 July 2025

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the top 50 journal articles for your research on the topic 'Bond Angles.'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Browse journal articles on a wide variety of disciplines and organise your bibliography correctly.

1

Katzer, Gernot, Alexander F. Sax, and Josef Kalcher. "Bond Strengthening by Deformation of Bond Angles." Journal of Physical Chemistry A 103, no. 39 (1999): 7894–99. http://dx.doi.org/10.1021/jp991916z.

Full text

APA, Harvard, Vancouver, ISO, and other styles

2

Nawaz, Sidra, Muhammad Nawaz Tahir, Muhammad Amir Nadeem, Bushra Mehmood та Saeed Ahmad. "Crystal structure of bis(thiourea-κS)bis(triphenylphosphane-κP)silver(I) nitrate". Acta Crystallographica Section E Crystallographic Communications 71, № 2 (2015): 220–22. http://dx.doi.org/10.1107/s2056989015001395.

Full text

Abstract:

In the title salt, [Ag(CH4N2S)2(PPh3)2]NO3, the AgIatom is coordinated by two thiourea S atoms and two triphenylphosphane P atoms in a distorted tetrahedral geometry, with bond angles in the range 102.90 (4)–123.29 (4)°. The Ag—S=C bond angles are 101.75 (19) and 111.29 (18)°. In the crystal, the component ions are linked by C—H...O, C—H...S, N—H...O and N—H...S hydrogen bonds, generating (10-1) sheets.

APA, Harvard, Vancouver, ISO, and other styles

3

Zhang, Wenhui, Reagan J. Meredith, Allen G. Oliver, Ian Carmichael та Anthony S. Serianni. "Glycosidic linkage, N-acetyl side-chain, and other structural properties of methyl 2-acetamido-2-deoxy-β-D-glucopyranosyl-(1→4)-β-D-mannopyranoside monohydrate and related compounds". Acta Crystallographica Section C Structural Chemistry 76, № 3 (2020): 287–97. http://dx.doi.org/10.1107/s2053229620001515.

Full text

Abstract:

The crystal structure of methyl 2-acetamido-2-deoxy-β-D-glycopyranosyl-(1→4)-β-D-mannopyranoside monohydrate, C15H27NO11·H2O, was determined and its structural properties compared to those in a set of mono- and disaccharides bearing N-acetyl side-chains in βGlcNAc aldohexopyranosyl rings. Valence bond angles and torsion angles in these side chains are relatively uniform, but C—N (amide) and C—O (carbonyl) bond lengths depend on the state of hydrogen bonding to the carbonyl O atom and N—H hydrogen. Relative to N-acetyl side chains devoid of hydrogen bonding, those in which the carbonyl O atom s

APA, Harvard, Vancouver, ISO, and other styles

4

Glaister, P. "Two Comments on Bond Angles." Journal of Chemical Education 74, no. 9 (1997): 1086. http://dx.doi.org/10.1021/ed074p1086.

Full text

APA, Harvard, Vancouver, ISO, and other styles

5

Subramanian, Raghavendran, and Kazem Kazerounian. "Improved Molecular Model of a Peptide Unit for Proteins." Journal of Mechanical Design 129, no. 11 (2006): 1130–36. http://dx.doi.org/10.1115/1.2771230.

Full text

Abstract:

Pauling et al. (1951, “The Structure of Proteins: Two Hydrogen-Bonded Helical Configurations of the Polypeptide Chain,” Proc. Natl. Acad. Sci. U.S.A., 37(4), pp. 205–211) in their seminal paper in 1951 reported numerical values for the bond lengths and bond angles for a peptide unit in proteins. These values became the standard model for several decades after that. In this paper, we have made an attempt to calibrate the values of these bond lengths and bond angles based on a systematic approach applied to a collection of proteins defined structurally in the protein data bank (PDB). Our method

APA, Harvard, Vancouver, ISO, and other styles

6

Schollmeyer, Dieter, and Heiner Detert. "Decachlorohexa-1,5-diene." Acta Crystallographica Section E Structure Reports Online 68, no. 6 (2012): o1685. http://dx.doi.org/10.1107/s1600536812019769.

Full text

Abstract:

The title compound, C6Cl10, cystallizes in a nearly C2-symmetrical gauche conformation. Both trichlorovinyl groups are nearly planar [Cl—C—C—Cl torsion angles = −178.47 (12) and −179.93 (11)°] and the lengths of their C—Cl bonds increase from the terminal trans and cis C—Cl bonds to the internal bonds. The Cl—C—Cl bond angles of the terminal dichloromethylene units are compressed to 111.75 (11) and 111.40 (11)°.

APA, Harvard, Vancouver, ISO, and other styles

7

Liu, Jian-Fei, Xiao-Fang Tang, and Yong-Hong Wen. "N,N-Dicyclohexyl-2-(5,7-dibromoquinolin-8-yloxy)acetamide." Acta Crystallographica Section E Structure Reports Online 63, no. 11 (2007): o4458. http://dx.doi.org/10.1107/s1600536807052117.

Full text

Abstract:

In the title compound, C23H28Br2N2O2, all bond lengths and angles are within normal ranges. The two cyclohexyl groups adopt the normal chair conformation. The sum of the angles around the amide N and C atoms are both 360°, implying a planar configuration. The crystal packing is stabilized by intermolecular C—H...O hydrogen bonds.

APA, Harvard, Vancouver, ISO, and other styles

8

Cox, Barry, and James Hill. "Carbon Nanocones with Curvature Effects Close to the Vertex." Nanomaterials 8, no. 8 (2018): 624. http://dx.doi.org/10.3390/nano8080624.

Full text

Abstract:

The conventional rolled-up model for carbon nanocones assumes that the cone is constructed from a rolled-up graphene sheet joined seamlessly, which predicts five distinct vertex angles. This model completely ignores any effects due to the changing curvature, and all bond lengths and bond angles are assumed to be those for the planar graphene sheet. Clearly, curvature effects will become more important closest to the cone vertex, and especially so for the cones with the smaller apex angles. Here, we construct carbon nanocones which, in the assembled cone, are assumed to comprise bond lengths an

APA, Harvard, Vancouver, ISO, and other styles

9

Benredouane, R., and C. Boudaren. "Ion size effect on chemical bonds of the RBa2Cu2.9Zn0.1Oy system." Powder Diffraction 33, no. 3 (2018): 209–15. http://dx.doi.org/10.1017/s0885715618000520.

Full text

Abstract:

Single-phase polycrystalline samples of RBa2Cu2.9Zn0.1Oy (R = Y, Nd, Gd, Er, and Tm) (ZnR123) were synthesized using the standard solid-state reaction method. They were characterized by X-ray powder diffraction (XRD) and scanning electron microscope. XRD shows that all samples consist essentially of a single phase and retain the orthorhombic structure. The structure of the samples was refined by the Rietveld method with the help of the bond valence sum method. The variation of the lattice parameters and some meaningful bond angles and lengths with the ionic radius are discussed. In these compo

APA, Harvard, Vancouver, ISO, and other styles

10

Bottomley, GA. "Dihedral Angles of the Cycloheptane Ring." Australian Journal of Chemistry 41, no. 7 (1988): 1139. http://dx.doi.org/10.1071/ch9881139.

Full text

Abstract:

A method is described for calculating sets of dihedral angles in a seven- membered ring with equal tetrahedral bond angles and equal bond lengths. Representative values are given for the separate chair and boat manifolds of solutions.

APA, Harvard, Vancouver, ISO, and other styles

11

Yusof, M. Sukeri M., S. Sarah A. Rahim, and Bohari M. Yamin. "N-(4-Chloro-3-nitrophenyl)-N′-(3-nitrobenzoyl)thiourea." Acta Crystallographica Section E Structure Reports Online 62, no. 5 (2006): o1740—o1741. http://dx.doi.org/10.1107/s1600536806011688.

Full text

Abstract:

In the title molecule, C14H9ClN4O5S, all bond lengths and angles show normal values. The mean plane of the central thiourea unit, N2CS, makes dihedral angles of 9.54 (12) and 56.60 (10)°, respectively, with the mean planes of the 3-nitrobenzoyl and 4-chloro-3-nitrophenyl groups. The crystal packing is stabilized by weak intermolecular N—H...O and C—H...O hydrogen bonds.

APA, Harvard, Vancouver, ISO, and other styles

12

Arif Tawfeeq, Nabeel, Huey Chong Kwong, Mohamed Ibrahim Mohamed Tahir, and Thahira B. S. A. Ravoof. "Crystal structure of benzyl N′-[(1E,4E)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-ylidene]hydrazine-1-carbodithioate." Acta Crystallographica Section E Crystallographic Communications 75, no. 11 (2019): 1613–19. http://dx.doi.org/10.1107/s2056989019013458.

Full text

Abstract:

In the title hydrazinecarbodithioate derivative, C27H26N2O2S2, the asymmetric unit is comprised of four molecules (Z = 8 and Z′ = 4). The 4-methoxyphenyl rings are slightly twisted away from their attached olefinic double bonds [torsion angles = 5.9 (4)–19.6 (4)°]. The azomethine double bond has an s-trans configuration relative to one of the C=C bonds and an s-cis configuration relative to the other [C=C—C= N = 147.4 (6)–175.7 (2) and 15.3 (3)–37.4 (7)°, respectively]. The torsion angles between the azomethine C=N double bond and hydrazine-1-carbodithioate moiety indicate only small deviation

APA, Harvard, Vancouver, ISO, and other styles

13

GUO, FENG, HONG ZHANG, and XINLU CHENG. "MOLECULAR DYNAMIC SIMULATIONS OF SOLID NITROMETHANE UNDER HIGH PRESSURES." Journal of Theoretical and Computational Chemistry 09, no. 01 (2010): 315–25. http://dx.doi.org/10.1142/s0219633610005694.

Full text

Abstract:

We report ReaxFF molecular dynamic simulations of structure change of crystalline nitromethane and the formation of hydrogen bond under high pressure. Under high pressure, the angles between C–N bonds and X, Y and Z axes have changed. Through the calculation of g(r) of O and H atoms, we found a new peak near 1.6 Å, which indicates the formation of the hydrogen bond between O and H atoms. We calculated the distribution of the angles of the C–N bonds orientations, the distribution of the dihedral angle of CNOO , and the charge distribution of nitromethane molecules under various pressures, and m

APA, Harvard, Vancouver, ISO, and other styles

14

Bustos, Carlos, Cristian Sánchez, Eduardo Schott, Luis Alvarez-Thon, and Mauricio Fuentealba. "3,5-Dimethyl-1-(4-nitrophenyl)-4-[(E)-(2,3,4,5,6-pentafluorophenyl)diazenyl]-1H-pyrazole." Acta Crystallographica Section E Structure Reports Online 63, no. 3 (2007): o1138—o1139. http://dx.doi.org/10.1107/s160053680605464x.

Full text

APA, Harvard, Vancouver, ISO, and other styles

15

Eagle, Cassandra T., Nkongho Atem-Tambe, Kenneth K. Kpogo, Jennie Tan та Kevin M. Cook. "Crystal structure of tetrakis(μ-N-phenylacetamidato)-κ4N:O;κ4O:N-bis[(2-methylbenzonitrile-κN)rhodium(II)](Rh—Rh)". Acta Crystallographica Section E Structure Reports Online 70, № 9 (2014): m333—m334. http://dx.doi.org/10.1107/s1600536814017930.

Full text

Abstract:

The complex molecule of the title compound, [Rh2{N(C6H5)COCH3}4(C8H7N)2], exhibits inversion symmetry. The four acetamidate ligands bridging the dirhodium core are arranged in a 2,2-transmanner with two N atoms and two O atoms coordinating to each RhIIatomtransto one another. The Neq—Rh—Rh—Oeqtorsion angles on the acetamidate bridge vary between −4.07 (5) and −6.78 (7)°. The axial nitrile ligands complete the distorted octahedral coordination sphere of each RhIIatom and show a nonlinear coordination with Rh—N—C bond angles of 151.6 (3) and 152.5 (3)°. The bond lengths of the two nitrile triple

APA, Harvard, Vancouver, ISO, and other styles

16

Ferreira, Leonardo C., Carlos Alberto L. Filgueiras, Manfredo Hörner, Lorenzo do C. Visentin, and Jairo Bordinhao. "2-(2,6-Diisopropylphenylimino)-1-phenylpropan-1-one." Acta Crystallographica Section E Structure Reports Online 62, no. 7 (2006): o2969—o2970. http://dx.doi.org/10.1107/s1600536806023117.

Full text

APA, Harvard, Vancouver, ISO, and other styles

17

Rivera, Augusto, Jicli José Rojas, Jaime Ríos-Motta, and Michael Bolte. "Crystal structure of the co-crystalline adduct 1,3,6,8-tetraazatricyclo[4.4.1.13,8]dodecane (TATD)–4-chloro-3,5-dimethylphenol (1/1)." Acta Crystallographica Section E Crystallographic Communications 71, no. 7 (2015): 737–40. http://dx.doi.org/10.1107/s2056989015010257.

Full text

Abstract:

In the crystal of the title co-crystalline adduct, C8H16N4·C8H9ClO, (I), prepared by solid-state reaction, the molecules are linked by intermolecular O—H...N hydrogen bonds, forming aDmotif. The azaadamantane structure in (I) is slightly distorted, with N—CH2—CH2—N torsion angles of 10.4 (3) and −9.0 (3)°. These values differ slightly from the corresponding torsion angles in the free aminal cage (0.0°) and in related co-crystalline adducts, which are not far from a planar geometry and consistent with aD2dmolecular symmetry in the tetraazatricyclo structure. The structures also differ in that t

APA, Harvard, Vancouver, ISO, and other styles

18

Nöth, Heinrich. "The Molecular Structure of 1,3,5,7- Tetra(tert-butyl)-2,4,6,8-tetraazidoborazocine [1]." Zeitschrift für Naturforschung B 64, no. 5 (2009): 581–83. http://dx.doi.org/10.1515/znb-2009-0516.

Full text

Abstract:

The tetra(tert-butyl)-tetraazido-borazocine, 1, has the expected tub shape as determined for (SCNB=NtBu)4. However, it crystallizes in the triclinic system and shows no symmetry element in contrast to the isothiocyanato derivate which has C2 symmetry. There are two kinds of BN bonds which alter from long to short (average 1.491 and 1.388 A° ). The BN bond lengths to the azido groups are, on average, 1.486 °A. All B and N atoms of the ring reside in a trigonal planar environment. The B-N-N bond angles are close to 120◦ showing that the central nitrogen atom can be considered as sp2-hybridized.

APA, Harvard, Vancouver, ISO, and other styles

19

Jin, Wei-Hua, Can Jin, Zhi Hong, and Ping Wang. "10,11-Dihydrodibenzo[b,f]azepine-5-carbothioic S-acid." Acta Crystallographica Section E Structure Reports Online 62, no. 7 (2006): o2844—o2845. http://dx.doi.org/10.1107/s1600536806022094.

Full text

APA, Harvard, Vancouver, ISO, and other styles

20

Mariathasan, Joseph. "Bond indices: understanding all the angles." Balance Sheet 12, no. 4 (2004): 10–13. http://dx.doi.org/10.1108/09657960410699667.

Full text

APA, Harvard, Vancouver, ISO, and other styles

21

Linker, Gerrit-Jan, Piet Th van Duijnen, and Ria Broer. "Understanding Trends in Molecular Bond Angles." Journal of Physical Chemistry A 124, no. 7 (2020): 1306–11. http://dx.doi.org/10.1021/acs.jpca.9b10248.

Full text

APA, Harvard, Vancouver, ISO, and other styles

22

Novak, Igor. "Numerical Study of Tetrahedral Bond Angles." Journal of Chemical Information and Computer Sciences 39, no. 3 (1999): 579–81. http://dx.doi.org/10.1021/ci980168s.

Full text

APA, Harvard, Vancouver, ISO, and other styles

23

Bohn, Robert K., and Wesley D. Allen. "Bond Angles around a Tetravalent Atom." Journal of Physical Chemistry A 119, no. 9 (2014): 1534–38. http://dx.doi.org/10.1021/jp5073999.

Full text

APA, Harvard, Vancouver, ISO, and other styles

24

Nørskov-Lauritsen, Leif, Hans-Beat Bürgi, Peter Hofmann, and Helmut R. Schmidt. "Bond Angles in Lactones and Lactams." Helvetica Chimica Acta 68, no. 1 (1985): 76–82. http://dx.doi.org/10.1002/hlca.19850680110.

Full text

APA, Harvard, Vancouver, ISO, and other styles

25

Whitnell, Robert M., Dow P. Hurst, Patricia H. Reggio, and Frank Guarnieri. "Conformational memories with variable bond angles." Journal of Computational Chemistry 29, no. 5 (2008): 741–52. http://dx.doi.org/10.1002/jcc.20822.

Full text

APA, Harvard, Vancouver, ISO, and other styles

26

Stenfors, Brock A., Richard J. Staples, Shannon M. Biros, and Felix N. Ngassa. "Crystal structure of 1-[(4-methylbenzene)sulfonyl]pyrrolidine." Acta Crystallographica Section E Crystallographic Communications 76, no. 3 (2020): 452–55. http://dx.doi.org/10.1107/s205698902000208x.

Full text

Abstract:

The molecular structure of the title compound, C11H15NO2S, features a sulfonamide group with S=O bond lengths of 1.4357 (16) and 1.4349 (16) Å, an S—N bond length of 1.625 (2) Å, and an S—C bond length of 1.770 (2) Å. When viewing the molecule down the S—N bond, both N—C bonds of the pyrrolidine ring are oriented gauche to the S—C bond with torsion angles of −65.6 (2)° and 76.2 (2)°. The crystal structure features both intra- and intermolecular C—H...O hydrogen bonds, as well as intermolecular C—H...π and π–π interactions, leading to the formation of sheets parallel to the ac plane.

APA, Harvard, Vancouver, ISO, and other styles

27

Turney, Toby, Qingfeng Pan, Wenhui Zhang, Allen G. Oliver та Anthony S. Serianni. "O-Benzoyl side-chain conformations in 2,3,4,6-tetra-O-benzoyl-β-D-galactopyranosyl-(1→4)-1,2,6-tri-O-benzoyl-β-D-glucopyranose (ethyl acetate solvate) and 1,2,4,6-tetra-O-benzoyl-β-D-glucopyranose (acetone solvate)". Acta Crystallographica Section C Structural Chemistry 75, № 2 (2019): 161–67. http://dx.doi.org/10.1107/s2053229619000822.

Full text

Abstract:

The crystal structures of 2,3,4,6-tetra-O-benzoyl-β-D-galactopyranosyl-(1→4)-1,2,6-tri-O-benzoyl-β-D-glucopyranose ethyl acetate hemisolvate, C61H50O18·0.5C4H8O2, and 1,2,4,6-tetra-O-benzoyl-β-D-glucopyranose acetone monosolvate, C34H28O10·C3H6O, were determined and compared to those of methyl β-D-galactopyranosyl-(1→4)-β-D-glucopyranoside (methyl β-lactoside) and methyl β-D-glucopyranoside hemihydrate, C7H14O6·0.5H2O, to evaluate the effects of O-benzoylation on bond lengths, bond angles and torsion angles. In general, O-benzoylation exerts little effect on exo- and endocyclic C—C and endocyc

APA, Harvard, Vancouver, ISO, and other styles

28

Laskowski, Roman A., David S. Moss, and Janet M. Thornton. "Main-chain Bond Lengths and Bond Angles in Protein Structures." Journal of Molecular Biology 231, no. 4 (1993): 1049–67. http://dx.doi.org/10.1006/jmbi.1993.1351.

Full text

APA, Harvard, Vancouver, ISO, and other styles

29

Yardily, Dr A. "Molecular structure, Vibrational assignment, HOMO-LUMO and Mulliken analysis of 2-[4-amino-2-(4-methylphenylamino) thiazol-5-oyl]benzothiazole(AMPATOB)." Green Chemistry & Technology Letters 2, no. 1 (2016): 38. http://dx.doi.org/10.18510/gctl.2016.218.

Full text

Abstract:

The compound 2-[4-amino-2-(4-methylphenylamino) thiazol-5-oyl]benzothiazole (AMPATOB) was prepared from 1-(4-methylphenyl)-3-(N-nitroamidino)thiourea and 2-(2-bromoacetyl)benzothiazole in the presence of triethylamine and characterised by FTIR, NMR and mass spectra. The geometry of the molecule was investigated and optimized with the help of B3LYP/ 6-31G density functional theory (DFT) method using Gaussian 09 software package.The calculated geometries such as bond lengths, bond angles, dihedral angles, atomic charges, harmonic vibrational wave numbers and intensities of vibrational bonds of t

APA, Harvard, Vancouver, ISO, and other styles

30

Exner, Otto, and Stanislav Böhm. "Bond angles and bond lengths in monosubstituted benzene and ethene derivatives: a comparison of computational and crystallographic results." Acta Crystallographica Section B Structural Science 58, no. 5 (2002): 877–83. http://dx.doi.org/10.1107/s0108768102010510.

Full text

Abstract:

Bond angles and bond lengths in 29 monosubstituted benzene derivatives and in the same number of ethene derivatives were calculated at the B3LYP/6-311+G(d,p) level. Angle deformations in benzene derivatives agree reasonably with those derived statistically from the crystallographic data; in the case of small deformations, the calculated parameters are even more reliable. There is little correlation between geometry and reactivity parameters (σ-constants) in spite of some previous claims. Nevertheless, three components of the substitution effect can be distinguished: (a) strong deformation of t

APA, Harvard, Vancouver, ISO, and other styles

31

Setifi, Zouaoui, Arto Valkonen, Manuel A. Fernandes, et al. "Crystal structures of 2,2′-bipyridin-1-ium 1,1,3,3-tetracyano-2-ethoxyprop-2-en-1-ide and bis(2,2′-bipyridin-1-ium) 1,1,3,3-tetracyano-2-(dicyanomethylene)propane-1,3-diide." Acta Crystallographica Section E Crystallographic Communications 71, no. 5 (2015): 509–15. http://dx.doi.org/10.1107/s2056989015007306.

Full text

Abstract:

In 2,2′-bipyridin-1-ium 1,1,3,3-tetracyano-2-ethoxyprop-2-en-1-ide, C10H9N2+·C9H5N4O−, (I), the ethyl group in the anion is disordered over two sets of atomic sites with occupancies 0.634 (9) and 0.366 (9), and the dihedral angle between the ring planes in the cation is 2.11 (7)°. The two independent C(CN)2groups in the anion make dihedral angles of 10.60 (6) and 12.44 (4)° with the central propenide unit, and the bond distances in the anion provide evidence for extensive electronic delocalization. In bis(2,2′-bipyridin-1-ium) 1,1,3,3-tetracyano-2-(dicyanomethylene)propane-1,3-diide [alternati

APA, Harvard, Vancouver, ISO, and other styles

32

Toze, Flavien A. A., Vladimir P. Zaytsev, Lala V. Chervyakova, Elisaveta A. Kvyatkovskaya, Pavel V. Dorovatovskii, and Victor N. Khrustalev. "Crystal structure of 3-benzyl-2-[(E)-2-(furan-2-yl)ethenyl]-2,3-dihydroquinazolin-4(1H)-one and 3-benzyl-2-[(E)-2-(thiophen-2-yl)ethenyl]-2,3-dihydroquinazolin-4(1H)-one from synchrotron X-ray diffraction." Acta Crystallographica Section E Crystallographic Communications 74, no. 1 (2018): 10–14. http://dx.doi.org/10.1107/s2056989017017479.

Full text

Abstract:

The chiral title compounds, C21H18N2O2, (I), and C21H18N2OS, (II) – products of the three-component reaction between benzylamine, isatoic anhydride and furyl- or thienyl-acrolein – are isostructural and form isomorphous racemic crystals. The tetrahydropyrimidine ring in (I) and (II) adopts a sofa conformation. The amino N atom has a trigonal–pyramidal geometry [sum of the bond angles is 347.0° for both (I) and (II)], whereas the amido N atom is flat [sum of the bond angles is 359.3° for both (I) and (II)]. The furyl- and thienylethenyl substituents in (I) and (II) are planar and the conformati

APA, Harvard, Vancouver, ISO, and other styles

33

Tronrud, Dale E., and P. Andrew Karplus. "A complete Fourier-synthesis-based backbone-conformation-dependent library for proteins." Acta Crystallographica Section D Structural Biology 77, no. 2 (2021): 249–66. http://dx.doi.org/10.1107/s2059798320016344.

Full text

Abstract:

While broadening the applicability of (φ/ψ)-dependent target values for the bond angles in the peptide backbone, sequence/conformation categories with too few residues to analyze via previous methods were encountered. Here, a method of describing a conformation-dependent library (CDL) using two-dimensional Fourier coefficients is reported where the number of coefficients for individual categories is determined via complete cross-validation. Sample sizes are increased further by selective blending of categories with similar patterns of conformational dependence. An additional advantage of the F

APA, Harvard, Vancouver, ISO, and other styles

34

Peng, Hao, and Hong-Wu He. "2-Methylpropan-2-aminium O-methyl {1-[(2,4-dichlorophenoxy)acetoxy]ethyl}phosphonate acetone solvate." Acta Crystallographica Section E Structure Reports Online 63, no. 3 (2007): o1180—o1181. http://dx.doi.org/10.1107/s1600536807004953.

Full text

Abstract:

In the title compound, C4H12N+·C11H12Cl2O6P−·C3H6O, all bond lengths and angles are normal. Three ammonium H atoms participate in N—H...O hydrogen bonds, which stabilize the crystal packing along with weak intermolecular C—H...O interactions.

APA, Harvard, Vancouver, ISO, and other styles

35

Chandra, S. S. Mahesh, N. Srikantamurthy, K. B. Umesha, K. Palani, and M. Mahendra. "5-Methyl-1,3-diphenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-4-carboxamide." Acta Crystallographica Section E Structure Reports Online 69, no. 12 (2013): o1736. http://dx.doi.org/10.1107/s1600536813028766.

Full text

Abstract:

The asymmetric unit of the title compound C25H19N5OS, contains two molecules,AandB. In moleculeA, the dihedral angles between the pyrazole ring and the C-bound phenyl group, the N-bound phenyl group and the thiadiazole ring are 32.30 (14), 52.25 (14) and 34.94 (12)°, respectively. The corresponding angles in moleculeBare 33.32 (14), 50.67 (15), and 70.30 (12)°, respectively. In the crystal, theAandBmolecules are linked by pairs of N—H...N hydrogen bonds, generatingR22(8) loops. This dimer linkage is reinforced by two C—H...O hydrogen bonds and one C—H...N hydrogen bond.

APA, Harvard, Vancouver, ISO, and other styles

36

Zhang, Wei-Guang. "4-Chloro-N′-(3,5-dibromo-2-hydroxybenzylidene)benzohydrazide." Acta Crystallographica Section E Structure Reports Online 68, no. 4 (2012): o1209. http://dx.doi.org/10.1107/s1600536812009786.

Full text

Abstract:

The asymmetric unit of the title compound, C14H9Br2ClN2O2, contains two independent molecules. Both molecules adopt anEconfiguration about the C=N bond. The dihedral angles between the benzene rings are 30.0 (2) and 51.6 (2)° in the two molecules. In the crystal, molecules are linked through N—H...O hydrogen bonds, forming chains along thebaxis. In addition, there is an intramolecular O—H...N hydrogen bond in each molecule.

APA, Harvard, Vancouver, ISO, and other styles

37

Yu, Jun. "The Study on the Structure and Physical Properties of Indigo Carmine." Applied Sciences Research Periodicals 3, no. 2 (2025): 31–37. https://doi.org/10.63002/asrp.32.881.

Full text

Abstract:

This study explores the structure-activity relationship of Indigo Carmine (IC) at the molecular level, aiming to enhance the understanding of its physical and chemical properties. The molecular structure of IC was analyzed using Density Functional Theory (DFT), specifically the GGA-BLYP method at the DZ basis set level. Geometric structural parameters, including bond lengths, bond angles, and dihedral angles, were obtained through theoretical calculations. For example, the calculated C-S bond length is 1.81 Å, and the C=O bond length is 1.220 Å, both of which align closely with experimental va

APA, Harvard, Vancouver, ISO, and other styles

38

Aranburu Leiva, Ane I., Sophie L. Benjamin, Stuart K. Langley, and Ryan E. Mewis. "Crystal structure of 2,4-di-tert-butyl-6-(hydroxymethyl)phenol." Acta Crystallographica Section E Crystallographic Communications 72, no. 11 (2016): 1614–17. http://dx.doi.org/10.1107/s2056989016016753.

Full text

Abstract:

The title compound, C15H24O2, is an example of a phenol-based pendant-arm precursor. In the molecule, the phenol hydroxy group participates in an intramolecular O—H...O hydrogen bond with the pendant alcohol group, forming anS(6) ring. This ring adopts a half-chair conformation. In the crystal, O—H...O hydrogen bonds connect molecules related by the 31screw axes, forming chains along thecaxis. The C—C—O angles for the hydroxy groups are different as a result of the type of hybridization for the C atoms that are involved in these angles. The C—C—O angle for the phenol hydroxy group is 119.21 (1

APA, Harvard, Vancouver, ISO, and other styles

39

Tang, Li-Da, Gui-Yun Duan, Da-Tong Zhang, and Jian-Wu Wang. "2,3-Di-p-toluoyl-(2R,3R)-tartaric acid ethyl acetate solvate." Acta Crystallographica Section E Structure Reports Online 62, no. 5 (2006): o1685—o1686. http://dx.doi.org/10.1107/s1600536806011469.

Full text

Abstract:

In the title compound, C20H18O8·C4H8O2, all bond lengths and angles in the di-p-toluoyltartaric acid molecule are normal. The structure is stabilized by O—H...O and C—H...O hydrogen bonds in addition to van der Waals interactions.

APA, Harvard, Vancouver, ISO, and other styles

40

Wang, Xi-Zhao, Jiong Jia, Yan Zhang, and Jian-Wu Wang. "(Z)-5-Chlorofuran-2-carbaldehyde oxime." Acta Crystallographica Section E Structure Reports Online 62, no. 5 (2006): o2086—o2087. http://dx.doi.org/10.1107/s160053680601508x.

Full text

Abstract:

The molecule of the title compound, C5H4ClNO2, is essentially planar, with normal values for the bond lengths and angles. In the crystal structure, intermolecular O—H...N hydrogen bonds link the molecules into zigzag chains extending along the b axis.

APA, Harvard, Vancouver, ISO, and other styles

41

Wu, Cai-Xia, and Xiu-Qin Lu. "(E)-2,4-Dichlorobenzaldehyde oxime." Acta Crystallographica Section E Structure Reports Online 62, no. 7 (2006): o2826—o2827. http://dx.doi.org/10.1107/s1600536806021581.

Full text

Abstract:

In the title molecule, C7H5Cl2NO, which is an E isomer, all bond lengths and angles are normal. Intermolecular O—H...N hydrogen bonds link the molecules into centrosymmetric dimers. The crystal packing is further stabilized by van der Waals forces.

APA, Harvard, Vancouver, ISO, and other styles

42

Zhang, Hui-Rong, Hao Peng, and Hong-Wu He. "N-[(2,4-Dichlorophenoxy)acetyl]-N′-(dimethoxythiophosphinoyl)hydrazine." Acta Crystallographica Section E Structure Reports Online 63, no. 3 (2007): o1080—o1081. http://dx.doi.org/10.1107/s1600536807002863.

Full text

Abstract:

In the title compound, C10H13Cl2O4PS, all bond lengths and angles are normal. The P atom is in a distorted tetrahedral configuration. In the crystal structure, intermolecular N—H...O hydrogen bonds link the molecules into chains running along the b axis.

APA, Harvard, Vancouver, ISO, and other styles

43

Chen, Zheng-Bo, Jun Wu, Pei-Zhi Zhang, Pei-Min Zhang, and Jing Lv. "4-(2-Chloro-4-nitrophenoxy)-N-[2-(4,6-dimethoxypyrimidin-2-yloxy)benzyl]aniline." Acta Crystallographica Section E Structure Reports Online 62, no. 5 (2006): o1671—o1672. http://dx.doi.org/10.1107/s1600536806010671.

Full text

Abstract:

In the title molecule, C25H21Cl1N4O6, all bond lengths and angles show normal values. Weak intermolecular C—H...Cl hydrogen bonds link the molecules into chains extending along the crystallographic c axis. The crystal packing is further stabilized by van der Waals forces.

APA, Harvard, Vancouver, ISO, and other styles

44

Qin, Bing-Yi, and Gui-Long Zhao. "2,3-Dihydro-1,5-benzothiazepin-4(5H)-one." Acta Crystallographica Section E Structure Reports Online 62, no. 5 (2006): o1831—o1832. http://dx.doi.org/10.1107/s1600536806012682.

Full text

Abstract:

The title compound, C9H9NOS, crystallizes with two independent molecules in the asymmetric unit. The bond lengths and angles in both molecules are within normal ranges. The crystal packing is stabilized by intermolecular N—H...O hydrogen bonds and van der Waals forces.

APA, Harvard, Vancouver, ISO, and other styles

45

Gulotty, Eva M., Richard J. Staples, Shannon M. Biros, Peter P. Gaspar, Nigam P. Rath, and William R. Winchester. "Crystal structures of 2-bromo-1,1,1,3,3,3-hexamethyl-2-(trimethylsilyl)trisilane and 2-bromo-1,1,1,3,3,3-hexaisopropyl-2-(triisopropylsilyl)trisilane." Acta Crystallographica Section E Crystallographic Communications 74, no. 8 (2018): 1142–46. http://dx.doi.org/10.1107/s2056989018009696.

Full text

Abstract:

The synthesis and crystal structures of two tris(trialkylsilyl)silyl bromide compounds, C9H27BrSi4 (I, HypSiBr) and C27H63BrSi4 (II, TipSiBr), are described. Compound I was prepared in 85% yield by free-radical bromination of 1,1,1,3,3,3-hexamethyl-2-(trimethylsilyl)trisilane using bromobutane and 2,2′-azobis(2-methylpropionitrile) as a radical initiator at 333 K. The molecule possesses threefold rotational symmetry, with the central Si atom and the Br atom being located on the threefold rotation axis. The Si—Br bond distance is 2.2990 (12) Å and the Si—Si bond lengths are 2.3477 (8) Å. The Br

APA, Harvard, Vancouver, ISO, and other styles

46

Suhir, E., and L. T. Manzione. "Predicted Stresses in Wire Bonds of Plastic Packages During Transfer Molding." Journal of Electronic Packaging 113, no. 1 (1991): 16–20. http://dx.doi.org/10.1115/1.2905359.

Full text

Abstract:

An analytical stress model is developed for the evaluation of flow induced stresses in wire bonds of plastic packages during molding. We limit our analysis to the stresses acting in the plane of a wire bond. These stresses can possibly result in liftoff of the ball bond from the bonding pad of the integrated circuit. The main purpose of the analysis is to evaluate the effect of the wire bond configuration. It is shown that the stresses in wire bonds are proportional to the square of the ratio of the wire-bond span to the diameter of the wire. This explains the difficulty in molding assemblies

APA, Harvard, Vancouver, ISO, and other styles

47

Scholz, Stefan, Hans-Wolfram Lerner, and Jan W. Bats. "A low-temperature modification of hexa-tert-butyldisilane and a new polymorph of 1,1,2,2-tetra-tert-butyl-1,2-diphenyldisilane." Acta Crystallographica Section C Structural Chemistry 70, no. 7 (2014): 697–701. http://dx.doi.org/10.1107/s2053229614013503.

Full text

Abstract:

Crystals of hexa-tert-butyldisilane, C24H54Si2, undergo a reversible phase transition at 179 (2) K. The space group changes fromIbca(high temperature) toPbca(low temperature), but the lattice constantsa,bandcdo not change significantly during the phase transition. The crystallographic twofold axis of the molecule in the high-temperature phase is replaced by a noncrystallographic twofold axis in the low-temperature phase. The angle between the two axes is 2.36 (4)°. The centre of the molecule undergoes a translation of 0.123 (1) Å during the phase transition, but the conformation angles of the

APA, Harvard, Vancouver, ISO, and other styles

48

Mastryukov, V. S. "Do the CC bond lengths depend on the bond angles?" Journal of Molecular Structure 263 (December 1991): 343–47. http://dx.doi.org/10.1016/0022-2860(91)80076-g.

Full text

APA, Harvard, Vancouver, ISO, and other styles

49

Shevchenko, D., and A. Khabina. "Organyltriphenyl¬phosphonium Dichlorodicyanoaurates [Ph3PR][Au(CN)2Cl2] (R = n-Pr, i-Bu, n-Hp): Synthesis and Structure." Bulletin of the South Ural State University series "Chemistry" 13, no. 4 (2021): 82–90. http://dx.doi.org/10.14529/chem210406.

Full text

Abstract:

The interaction of potassium dichlorodicyanoaurate with n-propyl-, i-butyl- and n-heptyltriphenylphosphonium bromides in water followed by the recrystallization from acetoni-trile leads to the dichlorodicyanoaurate complexes [Ph3P(n-Pr)][Au(CN)2Cl2] (1), [Ph3P(i Bu)][Au(CN)2Cl2] (2), and [Ph3P(n-Hp)][Au(CN)2Cl2] (3). Compounds 1 and 2 have been identified by the IR spectroscopy; structure of compound 3 has been determined by the X-ray diffraction analysis. According to the X-ray data, complex 3 consists of n-heptyltriphenylphosphonium cation and two types of crystallographically independent ce

APA, Harvard, Vancouver, ISO, and other styles

50

Jawaher, Rackesh, Indirajith R, Krishnan S, Bharanidharan Bharani, Robert R, and Jerome Das S. "Theoretical investigations of ZnO/CdO material – A DFT approach." International Journal of Advanced Chemistry 6, no. 1 (2018): 79. http://dx.doi.org/10.14419/ijac.v6i1.9312.

Full text

Abstract:

The theoretical investigations of ZnO/CdO material were carried out by using ab initio calculations. The bond parameters such as bond lengths, bond angles and dihedral angles were calculated at DFT/B3LYP/LANL2DZ level of theory. The NLO property of the title molecule was calculated using a first order hyperpolarizability calculation. NBO study reveals that the hyperconjucative interactions between the material. Homo-Lumo analysis the charge transfer occurs within the molecule. MEP surface predicts the reactive sites of the present molecule. In addition of Mulliken atomic charges and thermodyna

APA, Harvard, Vancouver, ISO, and other styles

We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!