Synthesis, X-ray structure and theoretical investigation of 2-(2’-quinolyl)benzimidazole metal complexes
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- 作者：FERIEL AOUATEF SAHKI ; LYAMINE MESSAADIA ; HOCINE MERAZIG…
- 关键词：Quinoline ; benzimidazole ; metal complexes ; x ; ray structure ; electronic structure
- 刊名：Journal of Chemical Sciences
- 出版年：2017
- 出版时间：January 2017
- 年：2017
- 卷：129
- 期：1
- 页码：21-29
- 全文大小：
- 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry/Food Science, general;
- 出版者：Springer India
- ISSN：0973-7103
- 卷排序：129
文摘
Synthesis, characterization and DFT analysis of 2-(1H-benzo[d]imidazol-2-yl)quinoline (BQ) and its cobalt and manganese coordination compounds {Co(DMF)(BQ) Cl 2} and {Mn(DMF)(BQ) Cl 2} have been described. The ligand, 2-(1H-benzo[d]imidazol-2-yl)quinoline (BQ) crystallizes in non-centrosymmetric monoclinic crystal system with cell parameters a = 12.9280(4) Å, b = 7.9429(3) Å, c = 25.8478(9) Å, α = γ=90∘,β=103.005(2)∘. {Co(DMF)(BQ)Cl 2} and {Mn(DMF)(BQ)Cl 2} crystallized in triclinic space group P-1. The metal(II) environment exhibits trigonal bipyramidal coordination. These complexes show presence of N–H …Cl, C–H...Cl hydrogen bonds and strong intramolecular C–H...O interactions. The structure parameters were calculated and they are in good agreement with those observed experimentally. Theoretically calculated frontier molecular orbitals (HOMO–LUMO) of the complexes and their energies indicate intermolecular charge transfer and delocalization of electron density within the molecule.