CRYSTAL STRUCTURE, SPECTROSCOPY, AND THEORETICAL CALCULATIONS OF TWO BIS(BENZIMIDAZOLYL)BUTANE DERIVATIVES
G.-Y. Li1, J.-S. Hu1, Y.-F. Liu2, G.-H. Cui1
1Hebei United University, Tangshan, P. R. China
tscghua@126.com
2Henan Normal University, Xinxiang, P. R. China
Ключевые слова: coordination polymer, benzimidazole, crystal structure, DFT, NBO
Страницы: 49-58
Подраздел: ИССЛЕДОВАНИЕ СТРОЕНИЯ МОЛЕКУЛ ФИЗИЧЕСКИМИ МЕТОДАМИ
Аннотация
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 substitute-group effect on the coordination ability. The results confirm that the ligand with electron-donating methyl groups on the benzimidazole moieties has a stronger coordination ability.
DOI: 10.1134/S0022476615010072 |
