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Thematische Bibliographien / Intramolecular interactions through space / Zeitschriftenartikel

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Zeitschriftenartikel zum Thema „Intramolecular interactions through space“

Autor: Grafiati

Veröffentlicht am 25. Mai 2024

Zuletzt aktualisiert am 31. Juli 2025

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1

Wang, Jiaobing, Lili Hou, Wesley R. Browne, and Ben L. Feringa. "Photoswitchable Intramolecular Through-Space Magnetic Interaction." Journal of the American Chemical Society 133, no. 21 (2011): 8162–64. http://dx.doi.org/10.1021/ja202882q.

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2

Michinobu, Tsuyoshi, Manabu Tanaka, Jun Inui, and Hiroyuki Nishide. "Intramolecular Through-Space Antiferromagnetic Interactions of Cross-Conjugated Aromatic Polyaminium Radical Gels." Journal of Nanoscience and Nanotechnology 9, no. 1 (2009): 514–21. http://dx.doi.org/10.1166/jnn.2009.j020.

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3

Kishimoto, Naoki, Hideyuki Ogasawara, and Koichi Ohno. "Anisotropic Intermolecular Interactions and Through-Space/Through-Bond Intramolecular Interactions Observed by Collision-Energy-Resolved Penning Ionization Electron Spectroscopy." Bulletin of the Chemical Society of Japan 75, no. 7 (2002): 1503–13. http://dx.doi.org/10.1246/bcsj.75.1503.

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4

Rathore, Rajendra, and Jay K. Kochi. "Vicinal-diaryl interactions in stilbenoid hydrocarbons as observed in the through-space charge delocalization of their cation radicals." Canadian Journal of Chemistry 77, no. 5-6 (1999): 913–21. http://dx.doi.org/10.1139/v99-081.

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The conformational preference of vicinal or 1,2-phenyl groups is probed in two classes of ring-substituted 1,2-diphenylbicyclooctene (stilbenoid) hydrocarbons 1a-1d and 2a-2c. UV-vis spectroscopy reveals, and X-ray crystallography verifies, the intramolecular (edge-to-face) orientation for the phenyl-phenyl interaction in stilbenoids 1a-1d. Most importantly, when two pairs of ortho-methyl substituents are present, the cofacial phenyl groups in the stilbenoid donors are established by X-ray crystallography and spectrally observed in the cation radicals (2a+.-2c+.) by the appearance of new bands

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Figueira-Duarte, Teresa M., Vega Lloveras, José Vidal-Gancedo, et al. "Changes in electronic couplings of mixed-valence systems due to through-space intramolecular interactions." Chemical Communications, no. 42 (2007): 4345. http://dx.doi.org/10.1039/b707522g.

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6

Bhandary, Subhrajyoti, Yarabhally R. Girish, Katharigatta N. Venugopala, and Deepak Chopra. "Crystal structure analysis of [5-(4-methoxyphenyl)-2-methyl-2H-1,2,3-triazol-4-yl](thiophen-2-yl)methanone." Acta Crystallographica Section E Crystallographic Communications 74, no. 8 (2018): 1178–81. http://dx.doi.org/10.1107/s2056989018010654.

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The title compound, C15H13N3O2S, crystallizes in the monoclinic space group P21/n and its molecular conformation is stabilized via intramolecular C—H...O and C—H...N contacts. The supramolecular structure is mainly governed by C—H...N hydrogen-bonded centrosymmetric dimers, C—H...O and C—H...S hydrogen bonds and S...π and π–π stacking interactions which, together, lead to the formation of a layered crystal packing. The intermolecular interactions were further evaluated through the molecular electrostatic potential map and Hirshfeld fingerprint analysis.

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Hijji, Yousef, Belygona Barare, Gilbert Wairia, Ray J. Butcher, and Jan Wikaira. "Crystal structure of (E)-2-{[(6-methoxy-1,3-benzothiazol-2-yl)imino]methyl}phenol." Acta Crystallographica Section E Crystallographic Communications 71, no. 4 (2015): 385–87. http://dx.doi.org/10.1107/s2056989015005228.

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The title compound, C15H12N2O2S, crystallizes in the orthorhombic space groupPna21, with two molecules in the asymmetric unit (Z′ = 2). Each molecule consists of a 2-hydroxy Schiff base moiety linked through a spacer to a 2-aminobenzothiazole moiety. Each molecule contains an intramolecular hydrogen bond between the –OH group and imine N atom, forming a six-membered ring. The two independent molecules are linked by a pair of C—H...O hydrogen bonds, forming dimers with anR22(20) ring motif. These dimers are further lined into sheets in theabplane by weak intermolecular C—H...N interactions. The

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8

Dhanalakshmi, G., Velu Saravanan, Arasambattu K. Mohanakrishnan, and S. Aravindhan. "Synthesis, Crystal Structure, Hirshfeld Surface, Energy Framework and Molecular Docking Analysis of Two Novel Carbazole Derivatives." Asian Journal of Chemistry 31, no. 12 (2019): 3017–28. http://dx.doi.org/10.14233/ajchem.2019.22430.

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Carbazole derivatives are important compounds from medicinal point of view because of their widespread biological significance. In the present work two compounds 7-(4-chlorophenyl)-5-methyl- 12-(phenylsulfonyl)-12H-naphtho[1,2-b]carbazole (I) and 7-ethyl-5-methyl-12-(phenylsulfonyl)-12Hnaphtho[ 1,2-b]carbazole (II) have been synthesized and characterized by XRD, Hirshfeld surface, energy framework and docking analysis. Single crystal X-ray diffraction analysis shows that the compound I crystallizes in monoclinic system with space group P21/n whereas compound II crystallizes in triclinic with s

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Mossine, Valeri V., Steven P. Kelley та Thomas P. Mawhinney. "Intramolecular 1,5-S...N σ-hole interaction in (E)-N′-(pyridin-4-ylmethylidene)thiophene-2-carbohydrazide". Acta Crystallographica Section E Crystallographic Communications 76, № 4 (2020): 557–61. http://dx.doi.org/10.1107/s2056989020003011.

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The title compound, C11H9N3OS, (I), crystallizes in the monoclinic space group P21/n. The molecular conformation is nearly planar and features an intramolecular chalcogen bond between the thiophene S and the imine N atoms. Within the crystal, the strongest interactions between molecules are the N—H...O hydrogen bonds, which organize them into inversion dimers. The dimers are linked through short C—H...N contacts and are stacked into layers propagating in the (001) plane. The crystal structure features π–π stacking between the pyridine aromatic ring and the azomethine double bond. The calculate

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10

Kukhta, Nadzeya A., Heather F. Higginbotham, Tomas Matulaitis, et al. "Revealing resonance effects and intramolecular dipole interactions in the positional isomers of benzonitrile-core thermally activated delayed fluorescence materials." Journal of Materials Chemistry C 7, no. 30 (2019): 9184–94. http://dx.doi.org/10.1039/c9tc02742d.

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Rather than donor–acceptor dihedral angles, the TADF performance of DMAC–BZN positional isomers is instead controlled by differences in acceptor strength arising from π-system electron density – along with a through-space dipole interaction.

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Jiang, Chenglin, Jingsheng Miao, Danwen Zhang, Zhenhua Wen, Chuluo Yang та Kai Li. "Acceptor-Donor-Acceptor π-Stacking Boosts Intramolecular Through-Space Charge Transfer towards Efficient Red TADF and High-Performance OLEDs". Research 2022 (25 червня 2022): 1–12. http://dx.doi.org/10.34133/2022/9892802.

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Organic push-pull systems featuring through-space charge transfer (TSCT) excited states have been disclosed to be capable of exhibiting thermally activated delayed fluorescence (TADF), but to realize high-efficiency long-wavelength emission still remains a challenge. Herein, we report a series of strongly emissive orange-red and red TSCT-TADF emitters having (quasi)planar and rigid donor and acceptor segments which are placed in close proximity and orientated in a cofacial manner. Emission maxima (λem) of 594−599 nm with photoluminescence quantum yields (PLQYs) of up to 91% and delayed fluores

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Kratochvíl, Bohumil, Jiří Novotný, Svatava Smrčková, and Jiří Krechl. "Structure determination of N,N'-diphenylacetamidinium oxalate." Collection of Czechoslovak Chemical Communications 55, no. 2 (1990): 479–84. http://dx.doi.org/10.1135/cccc19900479.

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The structure of N,N'-diphenylacetamidinium oxalate was solved by direct methods and refined anisotropically to R = 0.036 for 1 551 unique observed reflections. The compound (C16H16N2O4) crystallizes in the P21/c space group with the lattice parameters a = 17.672(2), b = 8.263(3), c = 10.771(2) Å, β = 104.64(1)°, Z = 4. Intra- and intermolecular hydrogen bonds between amidinium nitrogens and oxalate oxygens of the N-H···O and O-H···O types form infinite chains parallel to the [010] direction in the structure. Mutual interactions between the chains are mediated by the van der Waals forces. Plan

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King, Andrew T., Hugh G. Hiscocks, Lidia Matesic, Mohan Bhadbhade, Roger Bishop, and Alison Thavary Ung. "Formation of an unexpected 3,3-diphenyl-3H-indazole through a facile intramolecular [2 + 3] cycloaddition of the diazo intermediate." Beilstein Journal of Organic Chemistry 15 (June 19, 2019): 1347–54. http://dx.doi.org/10.3762/bjoc.15.134.

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The one-pot reaction of 2,6-bis(diphenylmethyl)-4-methoxyaniline with tert-butylnitrite, BTEAC and DABSO in the presence of CuCl2 provided an unexpected 3H-indazole product 8. The structure of the compound was determined by HRMS, IR, NMR and further confirmed by single crystal X-ray crystallography. The compound crystallises in the triclinic P-1 space group, with unit cell parameters a = 9.2107 (4), b = 10.0413 (5), c = 14.4363 (6) Å, α = 78.183 (2), β = 87.625 (2), γ = 71.975 (2)°. The formation of 8 proceeded through a facile intramolecular [2 + 3] cycloaddition of the diazo intermediate 9.

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Kawamorita, Soichiro, Tatsuya Matsuoka, Kazuki Nakamura, Bijak Riyandi Ahadito, and Takeshi Naota. "Linker-Dependent Variation in the Photophysical Properties of Dinuclear 2-Phenylpyridinato(salicylaldiminato)platinum(II) Complexes Featuring NDI Units." Molecules 30, no. 12 (2025): 2664. https://doi.org/10.3390/molecules30122664.

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Through-space charge transfer (TSCT) between spatially adjacent donor and acceptor units has garnered considerable attention as a promising design principle for optoelectronic materials. While TSCT systems incorporating rigid spacers have been extensively studied to enhance through-space interactions, transition metal complexes connected by flexible linkers remain underexplored, despite increasing interest in their potential TSCT behavior. Herein, we report the design and synthesis of a donor–acceptor–donor (D-A-D)-type complex (1), in which a central naphthalenediimide (NDI) electron acceptor

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Tang, Chao, Hui Xu, Feng Liu, Yi-Jie Xia та Wei Huang. "Isolated large π systems in pyrene–fluorene derivatives for intramolecular through-space interaction in organic semiconductors". Organic Electronics 14, № 3 (2013): 782–89. http://dx.doi.org/10.1016/j.orgel.2012.12.035.

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16

Mokin, Yakov I., Anastasia A. Gavrilova, Anna S. Fefilova, et al. "Nucleolar- and Nuclear-Stress-Induced Membrane-Less Organelles: A Proteome Analysis through the Prism of Liquid–Liquid Phase Separation." International Journal of Molecular Sciences 24, no. 13 (2023): 11007. http://dx.doi.org/10.3390/ijms241311007.

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Radical changes in the idea of the organization of intracellular space that occurred in the early 2010s made it possible to consider the formation and functioning of so-called membrane-less organelles (MLOs) based on a single physical principle: the liquid–liquid phase separation (LLPS) of biopolymers. Weak non-specific inter- and intramolecular interactions of disordered polymers, primarily intrinsically disordered proteins, and RNA, play a central role in the initiation and regulation of these processes. On the other hand, in some cases, the “maturation” of MLOs can be accompanied by a “liqu

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Voronkov, M. G., E. A. Zel’bst, and V. V. Belyaeva. "Intramolecular inductive through-space interaction between nitrogen and oxygen atoms in silatranes, quasisilatranes, protatranes, triethanolamine, and diethanolamine." Doklady Chemistry 455, no. 1-2 (2014): 49–52. http://dx.doi.org/10.1134/s001250081403001x.

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18

Ozsanlı, H., S. N. Aygün, U. Çoruh, S. Gümüş, and E. Agar. "A Study of Spectroscopic (FT-IR and UV-Vis) and Theoretical Calculations on (E)-N-(4-methoxyphenyl)-1-(5-nitro-2-(piperidin-1-yl)phenyl)methanamine." Журнал структурной химии 66, no. 6 (2025): 146992. https://doi.org/10.26902/jsc_id146992.

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In this study, the structure of the new Schiff base (E)-N-(4-methoxyphenyl)-1-(5-nitro-2-(piperidin-1-yl)phenyl)methanimine was investigated using experimental methods such as X-ray single crystal analysis, UV-vis, and FT-IR spectroscopy. NBO analysis, the FT-IR, and UV-Vis calculations were theoretically carried out with the help of B3LYP/DFT. Additionally, the optical properties were investigated through DFT calculations, and the experimental UV-Vis spectrum was related to the HOMO-LUMO transitions. Apart from this, the Molecular Electrostatic Surface Potential and determination of thermodyn

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19

Samanta, Pralok K., and Ramprasad Misra. "Intramolecular charge transfer for optical applications." Journal of Applied Physics 133, no. 2 (2023): 020901. http://dx.doi.org/10.1063/5.0131426.

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Tuning of intramolecular charge transfer (ICT) in a molecule could be used to modulate its linear and nonlinear optical (NLO) response properties. Over the years, the ICT process in the so-called “push–pull” molecules in which electron donor (D) and acceptor (A) groups are connected either directly or through a π-electron bridge has been used for emission color tuning, modulating absorption maxima, optimizing first or higher order hyperpolarizabilities, and two-photon absorption (TPA), among others. As ICT is the functional basis of many optoelectronic and semiconductor devices, optimizing the

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20

Jyothi, K. L., M. K. Hema, Karthik Kumara, and N. K. Lokanath. "Gallic acid-butyramide monohydrate cocrystal: Crystal growth, Structural insights, Theoretical calculations and Molecular docking studies against COVID-19 main protease." Current Chemistry Letters 12, no. 1 (2023): 235–48. http://dx.doi.org/10.5267/j.ccl.2022.6.004.

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Single crystal X-ray diffraction is the only experimental technique available to elucidate the complete three-dimensional structure of the samples at molecular and atomic levels. But this technique demands defect-free single crystals. Growing good quality single crystals which are suitable to collect X-ray intensity data is an art rather than science. Among the various crystal growth methods, the most effective and commonly used is the slow evaporation method. Using this method, defect-free single crystals of the ground mixture of gallic acid (GA) and butyramide (BU) taken in a 1:1 molar ratio

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Itoh, Hiroki, Yasuhisa Senda, Hirochika Sakuragi, and Katsumi Tokumaru. "Intramolecular Through-Space Interaction in 2-(p-Methoxyphenyl)-2-butenyl 9-Phenanthrenecarboxylate as Evidenced by Their Isomerization Behavior." Bulletin of the Chemical Society of Japan 66, no. 4 (1993): 1312–15. http://dx.doi.org/10.1246/bcsj.66.1312.

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Marfo-Owusu, Prof Emmanuel, and Dr Amber Thompson. "Hydrogen Bonded Charge Transfer Complex of Chloranilic Acid With Benzimidazole." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C1826. http://dx.doi.org/10.1107/s2053273314081741.

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The crystal structure of 1:1:1 complex of chloranilic acid with benzimidazole and water determined by X-ray diffraction methods is reported. It crystallizes in the monoclinic (space group, P21/c) crystal system. Both chloranilic acid and benzimidazole molecules adopt a face-to-face stacking arrangement along the b-axis. An interaction beween adjacent layers is a π...π stacking interactions between chloranilic acid molecules. The dihedral angle between the interacting chloranilic acid ring planes is only 1.22 (7)0with an interplanar spacing between C10...C12 (3.383 (16) Å) and C13...C15 (3.351

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Donlevy, TM, LR Gahan, TW Hambley, et al. "Synthesis, X-Ray Crystal Structure and Magnetic Studies of a Biscopper(II) Complex of a C-Spiro Binucleating Linear Octadentate Ligand." Australian Journal of Chemistry 43, no. 8 (1990): 1407. http://dx.doi.org/10.1071/ch9901407.

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Reaction of the binucleating ligand 5,5-bis(4-amino-2-thiabutyl)-3,7- dithianonane-1,9-diamine (L1) with a copper(II) salt in aqueous solution, and in the presence of lithium dithionate, results in the isolation of a dark blue crystalline solid identified as [Cu2(L1)](S2O6)2.4H2O. Crystals of the complex are triclinic, space group Pī , a 8.227(2), b 13.103(3), c 16.423(4) Ǻ, α 68.68(2), β 86.68(2), γ 75.50(2)°, Z 2, R 0.026 (5039 F). The structure consists of two copper(II) atoms each of which is coordinated through two thioether and two primary amine atoms. The two copper sites are linked thr

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Gelan, J., P. Adriaensens, D. Vanderzande, D. Declercq, E. Hermans, and F. C. De Schryver. "Full 1H and 13C NMR Chemical Shift Assignment of 1-Pyrenyl Substituted Oligosilanes as a Tool to Differentiate between Intramolecular "Through Space" and "Through Bond" Ground State Interactions." Journal of the American Chemical Society 116, no. 17 (1994): 7877–84. http://dx.doi.org/10.1021/ja00096a051.

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25

Etse, Koffi Senam, Guillermo Zaragoza, and Bernard Pirotte. "Crystal structure and Hirshfeld surface analysis of N-(2-(N-methylsulfamoyl)phenyl)formamide: Degradation product of 2-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide." European Journal of Chemistry 10, no. 3 (2019): 189–94. http://dx.doi.org/10.5155/eurjchem.10.3.189-194.1903.

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The hydrolysis of 2-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide (2) during crystallization under humidity (85 %) conditions, lead to N-(2-(N-methylsulfamoyl)phenyl)formamide as second step hydrolysis product, identified in the proposed degradation mechanism. Crystal of N-(2-(N-methylsulfamoyl)phenyl)formamide C8H10N2O3S (4), was obtained and characterized. The molecular structure determination was carried out with MoKα X-ray and data measured at 100 K. The compound 4 crystallizes in triclinic P͞1 space group with unit cell parameters a = 4.8465(4) Å, b = 8.1942(9) Å, c = 11.8686(13) Å, α = 77

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Bader, Mamoun M., and Phuong-Truc Pham. "Crystal structure of 1-{4-[bis(4-methylphenyl)amino]phenyl}ethene-1,2,2-tricarbonitrile." Acta Crystallographica Section E Crystallographic Communications 80, no. 3 (2024): 339–42. http://dx.doi.org/10.1107/s2056989024001804.

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The title compound, C25H18N4, crystallizes in the centrosymmetric orthorhombic space group Pbca, with eight molecules in the unit cell. The main feature noticeable in the structure is the impact of the tricyanovinyl (TCV) group in forcing partial planarity of the portion of the molecule carrying the TCV group and directing the molecular packing in the solid state, resulting in the formation of π-stacks of dimers within the unit cell. Short π–π stack closest atom-to-atom distances of 3.444 (15) Å are observed. Such motif patterns are favorable as they are thought to be conducive for better char

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Mzozoyana, Vuyisa, Fanie R. van Heerden, and Craig Grimmer. "Synthesis of 4-(2-fluorophenyl)-7-methoxycoumarin: experimental and computational evidence for intramolecular and intermolecular C–F···H–C bonds." Beilstein Journal of Organic Chemistry 16 (February 10, 2020): 190–99. http://dx.doi.org/10.3762/bjoc.16.22.

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4-(2-Fluorophenyl)-7-methoxycoumarin (6) was synthesized by Pechmann reaction under mild conditions via a three-step reaction. The solution-state 1H NMR spectra of 6 showed a strong intramolecular interaction between F and H5 (J FH = 2.6 Hz) and 13C NMR suggested that this C–F···H–C coupling is a through-space interaction. The 2D 19F-{1H} HOESY and 1H-{19F} 1D experiments were done to confirm this F···H interaction. The single crystal X-ray structure and the DFT-optimized structure showed that the fluorinated phenyl ring favors the orientation with the fluorine atom closer to H5 than H3. The X

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Bosch, Eric, Nathan P. Bowling, and Shalisa M. Oburn. "Conformational control through co-operative nonconventional C—H...N hydrogen bonds." Acta Crystallographica Section C Structural Chemistry 77, no. 8 (2021): 485–89. http://dx.doi.org/10.1107/s2053229621007427.

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We report the design, synthesis, and crystal structure of a conjugated aryleneethynyl molecule, 2-(2-{4,5-dimethoxy-2-[2-(2,3,4-trifluorophenyl)ethynyl]phenyl}ethynyl)-6-[2-(pyridin-2-yl)ethynyl]pyridine, C30H17F3N2O2, that adopts a planar rhombus conformation in the solid state. The molecule crystallizes in the space group P-1, with Z = 2, and features two intramolecular sp2 -C—H...N hydrogen bonds that co-operatively hold the arylethynyl molecule in a rhombus conformation. The H atoms are activated towards hydrogen bonding since they are situated on a trifluorophenyl ring and the H...N dista

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Kimura, Takeshi, Yasuhiro Ishikawa, Kensaku Ueki, Yoji Horie, and Naomichi Furukawa. "Effect of Through-Space Interaction on the Photolytic Desulfurization or Deselenization and Intramolecular Cyclization Reactions of 1,9-Disubstituted Dibenzochalcogenophenes." Journal of Organic Chemistry 59, no. 23 (1994): 7117–24. http://dx.doi.org/10.1021/jo00102a043.

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Schutte-Smith, Marietjie, Andreas Roodt, Roger Alberto та ін. "Structures of rhenium(I) complexes with 3-hydroxyflavone and benzhydroxamic acid as O,O′-bidentate ligands and confirmation of π-stacking by solid-state NMR spectroscopy". Acta Crystallographica Section C Structural Chemistry 75, № 4 (2019): 378–87. http://dx.doi.org/10.1107/s2053229619002717.

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The synthesis and crystal structures of two new rhenium(I) complexes obtained utilizing benzhydroxamic acid (BHAH) and 3-hydroxyflavone (2-phenylchromen-4-one, FlavH) as bidentate ligands, namely tetraethylammonium fac-(benzhydroxamato-κ2 O,O′)bromidotricarbonylrhenate(I), (C8H20N)[ReBr(C7H6NO2)(CO)3], 1, and fac-aquatricarbonyl(4-oxo-2-phenylchromen-3-olato-κ2 O,O′)rhenium(I)–3-hydroxyflavone (1/1), [Re(C15H9O3)(CO)3(H2O)]·C15H10O3, 3, are reported. Furthermore, the crystal structure of free 3-hydroxyflavone, C15H10O3, 4, was redetermined at 100 K in order to compare the packing trends and so

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Jiao, Ti Feng, and Jing Xin Zhou. "Research on Hydrogen Bonding Interaction of Trigonal Schiff Base Compound with Barbituric Acid in Organized Molecular Films." Materials Science Forum 694 (July 2011): 528–32. http://dx.doi.org/10.4028/www.scientific.net/msf.694.528.

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In order to investigate the supramolecular assembly and intermolecular hydrogen bonding of special amphiphile, a trigonal Schiff base compound was designed and synthesized, and it supramolecular assembly and interaction properties were investigated by spectral measurements. It was found that the Schiff base compound can be spread on water surface to form stable monolayer. When it was spread on the subphase containing barbituric acid, it can show hydrogen bonding interaction with barbituric acid. Due to the directionality and strong matching of hydrogen bond, two barbituric acid molecules can b

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Jiao, Ti Feng, and Jing Xin Zhou. "Investigation of Coordination Interaction of Trigonal Schiff Base Compound with Zn(II) Ions in Organized Molecular Films." Applied Mechanics and Materials 236-237 (November 2012): 815–18. http://dx.doi.org/10.4028/www.scientific.net/amm.236-237.815.

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In order to investigate the supramolecular assembly and coordination interaction of special amphiphile, a trigonal Schiff base compound with long alkyl chains was designed and synthesized, and its supramolecular assembly and interaction properties were investigated by spectral and morphological measurements. It was found that the Schiff base compound can be spread on water surface to form stable monolayer. When on the Zn(II) ions subphase, an in situ coordination can occur for all ligands. As a result, a 1:2 complex was formed for the trigonal chain Schiff base with Zn(II) ions through the coo

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Bogdanov, Georgii, John P. Tillotson, and Tatiana Timofeeva. "Crystal structures, syntheses, and spectroscopic and electrochemical measurements of two push–pull chromophores: 2-[4-(dimethylamino)benzylidene]-1H-indene-1,3(2H)-dione and (E)-2-{3-[4-(dimethylamino)phenyl]allylidene}-1H-indene-1,3(2H)-dione." Acta Crystallographica Section E Crystallographic Communications 75, no. 11 (2019): 1595–99. http://dx.doi.org/10.1107/s205698901901329x.

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The title pull–push chromophores, 2-[4-(dimethylamino)benzylidene]-1H-indene-1,3(2H)-dione, C18H15NO2 (ID[1]) and (E)-2-{3-[4-(dimethylamino)phenyl]allylidene}-1H-indene-1,3(2H)-dione, C20H17NO2 (ID[2]), have donor–π-bridge–acceptor structures. The molecule with the short π-bridge, ID[1], is almost planar while for the molecule with a longer bridge, ID[2], is less planar. The benzene ring is inclined to the mean plane of the 2,3-dihydro-1H-indene unit by 3.19 (4)° in ID[1] and 13.06 (8)° in ID[2]. The structures of three polymorphs of compound ID[1] have been reported: the α-polymorph [space g

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Noor, Awal. "Crystallographic Evidence of η1-Coordination of Bulky Aminopyridine in Halide-Containing Iron (II) Complexes". Crystals 12, № 5 (2022): 697. http://dx.doi.org/10.3390/cryst12050697.

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Reaction of N-(2,6-diisopropylphenyl)-[6-(2,4,6-triisopropylphenyl)-pyridine-2-yl]-amine (ApH) in equimolar ratio with anhydrous FeBr2 and FeI2 in tetrahydrofuran (THF) afforded, after workup in toluene, the first examples of mono(aminopyridine) Fe(II) complexes, [ApHFeBr(µ-Br)]2 (1) and [ApHFeI2(thf)] (2), respectively. X-ray analysis shows 1 to be dimeric, whereas compound 2 is monomeric. In both cases, aminopyridine ligands show rare η1-coordination to Fe through pyridine nitrogen atom. Compound 1 exhibits intramolecular N–H⋯Br hydrogen bonds [3.363 Å] with an N–H⋯Br angle of 158.84°. Hirsh

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Cotelle, Yoann, Marie Hardouin-Lerouge, Stéphanie Legoupy, Olivier Alévêque, Eric Levillain, and Piétrick Hudhomme. "Glycoluril–tetrathiafulvalene molecular clips: on the influence of electronic and spatial properties for binding neutral accepting guests." Beilstein Journal of Organic Chemistry 11 (June 17, 2015): 1023–36. http://dx.doi.org/10.3762/bjoc.11.115.

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Glycoluril-based molecular clips incorporating tetrathiafulvalene (TTF) sidewalls have been synthesized through different strategies with the aim of investigating the effect of electrochemical and spatial properties for binding neutral accepting guests. We have in particular focused our study on the spacer extension in order to tune the intramolecular TTF···TTF distance within the clip and, consequently, the redox behavior of the receptor. Carried out at different concentrations in solution, electrochemical and spectroelectrochemical experiments provide evidence of mixed-valence and/or π-dimer

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Sharma, Ruchika, Sandeep Ashok Sankpal, Pradeep Jangonda Patil, Saminathan Murugavel, Sonachalam Sundramoorthy, and Rajni Kant. "Synthesis, X-ray crystal structure, DFT, Hirshfeld surfaces, energy frameworks, and molecular docking analysis of a bicyclic ortho-aminocarbonitrile derivative." European Journal of Chemistry 13, no. 2 (2022): 135–44. http://dx.doi.org/10.5155/eurjchem.13.2.135-144.2225.

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2-Amino-4-(2, 5-dimethoxyphenyl)-4a,5,6,7-tetrahydronaphthalene-1,3,3(4H)-tricarbonitrile has been synthesized and characterized by conventional spectroscopic techniques (FT-IR and 1H NMR) and the three-dimensional structure elucidated by single crystal X-ray diffraction studies (SC-XRD). It exists in monoclinic crystal system with space group P21/c and lattice parameters: a = 14.641(13) Å, b = 8.653(4) Å, c = 16.609(10) Å, β = 116.34(3)°, and Z = 4. In the crystal packing, molecules are connected through N-H···O and N-H···N intermolecular and intramolecular C-H···O interactions. The N1-H11···

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Minyaev, Mikhail E., Ilya E. Nifant'ev, Alexander N. Tavtorkin, et al. "Isomorphous rare-earth bis[bis(2,6-diisopropylphenyl)phosphate] complexes and their self-assembly into two-dimensional frameworks by intramolecular hydrogen bonds." Acta Crystallographica Section C Structural Chemistry 73, no. 10 (2017): 820–27. http://dx.doi.org/10.1107/s2053229617012979.

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The crystal structures of rare-earth diaryl- or dialkylphosphate derivatives are poorly explored. Crystals of bis[bis(2,6-diisopropylphenyl)phosphato-κO]chloridotetrakis(methanol-κO)neodymium methanol disolvate, [Nd(C24H34O4P)Cl(CH4O)4]·2CH3OH, (1), and of the lutetium, [Lu(C24H34O4P)Cl(CH4O)4]·2CH3OH, (2), and yttrium, [Y(C24H34O4P)Cl(CH4O)4]·2CH3OH, (3), analogues have been obtained by reactions between lithium bis(2,6-diisopropylphenyl)phosphate and LnCl3(H2O)6 (in a 2:1 ratio) in methanol. Compounds (1)–(3) crystallize in the C2/c space group. Their crystal structures are isomorphous. The

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Murthy, T. N. Sanjeeva, Zeliha Atioğlu, Mehmet Akkurt, et al. "Crystal structure and Hirshfeld surface analysis of (E)-3-(2-chlorophenyl)-1-(2,5-dichlorothiophen-3-yl)prop-2-en-1-one." Acta Crystallographica Section E Crystallographic Communications 75, no. 2 (2019): 124–28. http://dx.doi.org/10.1107/s2056989018018066.

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The molecular structure of the title compound, C13H7Cl3OS, consists of a 2,5- dichlorothiophene ring and a 2-chlorophenyl ring linked via a prop-2-en-1-one spacer. The dihedral angle between the 2,5-dichlorothiophene and 2-chlorophenyl rings is 9.69 (12)°. The molecule has an E configuration about the C=C bond and the carbonyl group is syn with respect to the C=C bond. The molecular conformation is stabilized by two intramolecular C—H...Cl contacts and one intramolecular C—H...O contact, forming S(5)S(5)S(6) ring motifs. In the crystal, the molecules are linked along the a-axis direction throu

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Burlov, Anatoliy S., Valery G. Vlasenko, Pavel V. Dorovatovskii, Yan V. Zubavichus та Victor N. Khrustalev. "Crystal structure of bis{1-phenyl-3-methyl-4-[(quinolin-3-yl)iminomethyl-κN]-1H-pyrazol-5-olato-κO}zinc methanol 2.5-solvate from synchrotron X-ray diffraction". Acta Crystallographica Section E Crystallographic Communications 73, № 8 (2017): 1208–12. http://dx.doi.org/10.1107/s2056989017010441.

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The title compound, [Zn(C20H15N4O)2]·2.5CH3OH, I, was synthesized via the reaction of zinc acetate with the respective ligand and isolated as a methanol solvate, i.e., as I·2.5CH3OH. The crystal structure is triclinic (space group P-1), with two complex molecules ( A and B ) and five methanol solvent molecules in the asymmetric unit. One of the five methanol solvent molecules is disordered over two sets of sites, with an occupancy ratio of 0.75:0.25. Molecules A and B are conformers and distinguished by the conformations of the bidentate 1-phenyl-3-methyl-4-[(quinolin-3-yl)iminomethyl]-1H-pyra

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Nishide, Kiyoharu, Yuri Hagimoto, Hiroaki Hasegawa, Motoo Shiro, and Manabu Node. "ChemInform Abstract: A Novel Intramolecular Through-Space Interaction Between F and CN: A Strategy for the Conformational Control of an Acyclic System." ChemInform 33, no. 9 (2010): no. http://dx.doi.org/10.1002/chin.200209028.

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Fall, Serigne Abdou Khadir, Sara Hajib, Younas Aouine, et al. "X-ray Structure Determination of Naphthalen-2-yl 1-(Benzamido(diethoxyphosphoryl)methyl)-1H-1,2,3-triazole-4-carboxylate." Molbank 2022, no. 2 (2022): M1360. http://dx.doi.org/10.3390/m1360.

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We have previously published on a new triazolic phosphonic α-amino ester in position 4 on the triazole ring of a naphthalene ester. The aim of the present paper was to describe its crystallographic study by XRD. The crystal structure of naphthalen-2-yl 1-(benzamido(diethoxyphosphoryl)methyl)-1H-1,2,3-triazole-4-carboxylate was determined by single-crystal X-ray diffraction. This compound crystallizes in the monoclinic system, space group P21/c. The naphthalene system is almost planar and makes dihedral angles of 67.1(2)° and 63.9(2)° with the triazole ring and the phenyl cycle, respectively. T

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Cheng, Jin-Feng, Ze-Hui Pan, Kai Zhang, et al. "Interrupted intramolecular donor-acceptor interaction compensated by strong through-space electronic coupling for highly efficient near-infrared TADF with emission over 800 nm." Chemical Engineering Journal 430 (February 2022): 132744. http://dx.doi.org/10.1016/j.cej.2021.132744.

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H Gurlhosur, Dr Shrikrishna. "Investigating the Structural and Electronic Characteristics of a Novel Hybrid Material: Single Crystal Analysis and DFT Studies of a Compound Based on 2-Hydroxypyridine and Selenic Acid." INTERNATIONAL RESEARCH JOURNAL OF ENGINEERING & APPLIED SCIENCES 9, no. 1 (2021): 38–42. http://dx.doi.org/10.55083/irjeas.2021.v09i01007.

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A novel hybrid material, denoted as [(2-OH-pyH+)]2SeO4, has been skillfully synthesized using a precise slow evaporation technique, showcasing crystalline attributes within the monoclinic system. The compound adopts the centrosymmetric space group C2/c, revealing distinctive structural features. Comprehensive investigations into the molecular structure, vibrational spectra, and optical properties of [(2-OH-pyH+)]2SeO4 have been conducted through theoretical studies at the B3LYP/6–31 + G* level, providing valuable insights. This study significantly advances our understanding of the material’s p

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Asciutto, Eliana K., Timothy Gaborek, and Jeffry D. Madura. "Sodium versus potassium effects on the glutamic acid side-chains interaction on a heptapeptide." Journal of Theoretical and Computational Chemistry 13, no. 03 (2014): 1440004. http://dx.doi.org/10.1142/s0219633614400045.

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Equilibrium peptide conformations in solution, especially in the presence of salts, has been of interest for several decades. The fundamental interactions that determine the dominant peptide conformations in solution have been experimentally and computationally probed; however, a unified understanding has not yet emerged. In a previous study, we performed metadynamics simulations on the heptapeptide AEAAAEA in Sodium Chloride ( NaCl ) and Potassium Chloride ( KCl ) solutions at concentrations ranging from 0.5–2.0 M. Using a three-dimensional collective variable coordinate system, we computed t

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Paz, José L., Alberto Garrido-Schaeffer, Marcos A. Loroño, et al. "Parametric Characterization of Nonlinear Optical Susceptibilities in Four-Wave Mixing: Solvent and Molecular Structure Effects." Symmetry 16, no. 10 (2024): 1263. http://dx.doi.org/10.3390/sym16101263.

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We study the nonlinear absorptive and dispersive optical properties of molecular systems immersed in a thermal reservoir interacting with a four-wave mixing (FWM) signal. Residual spin-orbit Hamiltonians are considered in order to take into account the internal structure of the molecule. As system parameters in the dissipation processes, transverse and longitudinal relaxation times are considered for stochastic solute–solvent interaction processes. The intramolecular coupling effects on the optical responses are studied using a molecule model consisting of two coupled harmonic curves of electr

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Xie, Wendi, Junwen Deng, Yunhao Bai, Jinsheng Xiao та Huiliang Wang. "Hydrogen-Bonding-Driven Nontraditional Photoluminescence of a β-Enamino Ester". Molecules 28, № 16 (2023): 5950. http://dx.doi.org/10.3390/molecules28165950.

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Nontraditional luminogens (NTLs) do not contain any conventional chromophores (large π-conjugated structures), but they do show intrinsic photoluminescence. To achieve photoluminescence from NTLs, it is necessary to increase the extent of through-space conjugation (TSC) and suppress nonradiative decay. Incorporating strong physical interactions such as hydrogen bonding is an effective strategy to achieve this. In this work, we carried out comparative studies on the photoluminescence behaviors of two β-enamino esters with similar chemical structures, namely methyl 3-aminocrotonate (MAC) and met

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Curran, Sean P., Danielle Leuenberger, Einhard Schmidt, and Carla M. Koehler. "The role of the Tim8p–Tim13p complex in a conserved import pathway for mitochondrial polytopic inner membrane proteins." Journal of Cell Biology 158, no. 6 (2002): 1017–27. http://dx.doi.org/10.1083/jcb.200205124.

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Tim23p is imported via the TIM (translocase of inner membrane)22 pathway for mitochondrial inner membrane proteins. In contrast to precursors with an NH2-terminal targeting presequence that are imported in a linear NH2-terminal manner, we show that Tim23p crosses the outer membrane as a loop before inserting into the inner membrane. The Tim8p–Tim13p complex facilitates translocation across the intermembrane space by binding to the membrane spanning domains as shown by Tim23p peptide scans with the purified Tim8p–Tim13p complex and crosslinking studies with Tim23p fusion constructs. The interac

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Zhao, Xin-Yi, Hai-Yan Yu, and Hong-Tao Zhang. "A twofold interpenetrated three-dimensional barium(II) metal–organic framework constructed from 2,2′-[terephthaloylbis(azanediyl)]diacetate: synthesis, structure, dihydrogen bonding and spectroscopic properties." Acta Crystallographica Section C Structural Chemistry 81, no. 1 (2025): 43–53. https://doi.org/10.1107/s205322962401235x.

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A new twofold interpenetrated 3D metal–organic framework (MOF), namely, poly[[μ-aqua-diaqua{μ4-2,2′-[terephthaloylbis(azanediyl)]diacetato}barium(II)] dihydrate], {[Ba(C12H10N2O6)(H2O)3]·2H2O} n , (I), has been assembled through a combination of the reaction of 2,2′-[terephthaloylbis(azanediyl)]diacetic acid (TPBA, H2 L) with barium hydroxide and crystallization at low temperature. In the crystal structure of (I), the nine-coordinated BaII ions are bridged by two μ2-aqua ligands and two carboxylate μ2-O atoms to form a 1D loop-like Ba–O chain, which, together with the other two coordinated wat

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Parrish, Jonathan C., J. Guy Guillemette, and Carmichael JA Wallace. "A tale of two charges: Distinct roles for an acidic and a basic amino acid in the structure and function of cytochrome c." Biochemistry and Cell Biology 79, no. 1 (2001): 83–91. http://dx.doi.org/10.1139/o00-083.

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Cytochrome c is a small electron transport protein found in the intermembrane space of mitochondria. As it interacts with a number of different physiological partners in a specific fashion, its structure varies little over eukaryotic evolutionary history. Two highly conserved residues found within its sequence are those at positions 13 and 90 (numbering is based on the standard horse cytochrome c); with single exceptions, residue 13 is either Lys or Arg, and residue 90 is either Glu or Asp. There have been conflicting views on the roles to be ascribed to these residues, particularly residue 13

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Murthy, T. N. Sanjeeva, Zeliha Atioğlu, Mehmet Akkurt, et al. "Crystal structure and Hirshfeld surface analysis of (2E)-3-(2,4-dichlorophenyl)-1-(2,5-dichlorothiophen-3-yl)prop-2-en-1-one." Acta Crystallographica Section E Crystallographic Communications 74, no. 9 (2018): 1201–5. http://dx.doi.org/10.1107/s2056989018010976.

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The molecular structure of the title compound, C13H6Cl4OS, consists of a 2,5-dichlorothiophene ring and a 2,4-dichlorophenyl ring linked via a prop-2-en-1-one spacer. The dihedral angle between the 2,5-dichlorothiophene ring and the 2,4-dichlorophenyl ring is 12.24 (15)°. The molecule has an E configuration about the C=C bond and the carbonyl group is syn with respect to the C=C bond. The molecular conformation is stabilized by intramolecular C—H...Cl contacts, producing S(6) and S(5) ring motifs. In the crystal, the molecules are linked along the a-axis direction through face-to-face π-stacki

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