CRYSTAL STRUCTURE, SPECTROSCOPY, AND THEORETICAL CALCULATIONS OF TWO BIS(BENZIMIDAZOLYL)BUTANE DERIVATIVES

coordination polymer benzimidazole crystal structure DFT NBO.

МОЛЕКУЛЯРНАЯ И КРИСТАЛЛИЧЕСКАЯ СТРУКТУРА КОМПЛЕКСОВ ЖЕЛЕЗА(III) И НИКЕЛЯ(II) С 1-ФТАЛАЗИНИЛГИДРАЗОНАМИ ГЕТЕРОЦИКЛИЧЕСКИХ КАРБОНИЛЬНЫХ СОЕДИНЕНИЙ, A NEW PENTACOORDINATE POLYMERIC COPPER(II) COMPLEX WITH 2-AMINO2-METHYL-1,3-PROPANDIOL: STRUCTURAL INVESTIGATIONS USING XRD AND DFT, ...

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 1,1butane-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 ]. <...> CP materials are potentially applied to gas adsorption and separation [ 3 ], molecular recognization [ 4, 5 ], heterogeneous catalysis [ 6 ], electrical conduction [ 7 ], biomedical imaging [ 8, 9 ], and drug delivery [ 10 ]. <...> The structure of a CP material is mainly determined by the coordination geometry of the bridging ligands and highly directional metal-ligand coordination bonds. <...> Bis(benzimidazolyl)alkane derivatives were widely used as bridging ligands to construct CP materials [ 14—16 ]. <...> 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, the coordination behavior of substituted benzimidazole could <...>

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