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Журнал структурной химии  / №1 2015

CRYSTAL STRUCTURE, SPECTROSCOPY, AND THEORETICAL CALCULATIONS OF TWO BIS(BENZIMIDAZOLYL)BUTANE DERIVATIVES (300,00 руб.)

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Первый авторLi
АвторыHu J.-S., Liu Y.-F., Cui G.-H.
Страниц10
ID359559
АннотацияTwo ligands for coordination compounds incorporating benzimidazole moieties, namely 1,1cbutane-1,4-diylbis(5,6-dimethyl-1H-benzimidazole) and 1,1c-butane-1,4-diylbis(1H-benzimidazole), are synthesized and then characterized both experimentally and theoretically. Their structures are studied by single crystal X-ray diffraction, UV-Vis spectroscopy, and FT-IR spectroscopy. The optimized geometries, vibrational frequencies, vertical excitation energies of the two ligands are calculated using the (TD)DFT/B3LYP/TZVP method. The calculated results reproduce the experimental data. Additional bonding information about the coordinated N atoms in the two ligands is obtained by FMO and NBO analysis to investigate the substitutegroup effect on the coordination ability. The results confirm that the ligand with electrondonating methyl groups on the benzimidazole moieties has a stronger coordination ability.
УДК543.422:547.12
CRYSTAL STRUCTURE, SPECTROSCOPY, AND THEORETICAL CALCULATIONS OF TWO BIS(BENZIMIDAZOLYL)BUTANE DERIVATIVES / G.-Y. Li [и др.] // Журнал структурной химии .— 2015 .— №1 .— С. 49-58 .— URL: https://rucont.ru/efd/359559 (дата обращения: 06.12.2021)

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2015.  56,  1 UDC 543.422:547.12 CRYSTAL STRUCTURE, SPECTROSCOPY, AND THEORETICAL CALCULATIONS OF TWO BIS(BENZIMIDAZOLYL)BUTANE DERIVATIVES G.-Y. Li1, J.-S. Hu1, Y.-F. Liu2, G.-H. Cui1 1College of Chemical Engineering, Hebei United University, Tangshan, P. R. China 2College of Physics and Electronical Engeering, Henan Normal University, Xinxiang, P. R. China E-mail: tscghua@126.com Received May, 18, 2013 Two ligands for coordination compounds incorporating benzimidazole moieties, namely 1,1™butane-1,4-diylbis(5,6-dimethyl-1H-benzimidazole) and 1,1™-butane-1,4-diylbis(1H-benzimidazole), are synthesized and then characterized both experimentally and theoretically. <...> Their structures are studied by single crystal X-ray diffraction, UV-Vis spectroscopy, and FT-IR spectroscopy. <...> The optimized geometries, vibrational frequencies, vertical excitation energies of the two ligands are calculated using the (TD)DFT/B3LYP/TZVP method. <...> The calculated results reproduce the experimental data. <...> Additional bonding information about the coordinated N atoms in the two ligands is obtained by FMO and NBO analysis to investigate the substitutegroup effect on the coordination ability. <...> The results confirm that the ligand with electrondonating methyl groups on the benzimidazole moieties has a stronger coordination ability. <...> INTRODUCTION A coordination polymer (CP), also called the metal organic framework (MOF), was first systematically studied by Australian chemist R. Robson in around 1990 [ 1, 2 ]. <...> All of them are composed of metal ions (or metal ion clusters) and organic bridging ligands. <...> The coordination modes of the ligand play an important role in the construction of CPs [ 14 ]. <...> Thus, a selection of a suitable organic ligand with certain flexibility is crucial to the construction of CPs. <...> Bis(benzimidazolyl)alkane derivatives were widely used as bridging ligands to construct CP materials [ 14—16 ]. <...> Different supramolecular structures were obtained by only a subtle change in the substituted group of the benzimidazole moiety [ 15 ]. <...> Structures of (a) the ligand a and (b) the ligand b applications of benzimidazole have led us to investigate the coordination behaviour of different substituted benzimidazole derivatives with transition metal ions. <...> It is known that substituents bonded to the benzimidazole moiety could influence the electronic characteristics of the ring by either donating electrons or withdrawing electrons. <...> In this way <...>