Synthesis and Characterization of Novel Flexible Ligand 1,6-Bis(1-benzimidazolyl)hexane

Cai Yuepeng, Kuang Daibin, Liu Jun, Xu Anwu, Su ChengYong^*, Kang Beisheng
(School of Chemistry and Chemical Engineering, Zhongshan University, Guangzhou 510275)

Abstract This paper mostly reports the synthesis, IR spectrum, ¹H NMR spectrum, crystal structure and theoretical chemistry calculation of a new high flexible ligand, 1,6-bis(1-benzimidazolyl)hexane (HBBIm), containing nitrogen atoms and aromatic rings as the potential weak interaction sources. X-ray diagram indicated that ligand HBBIm has balance-like structure. Structural studies further found that, by intermolecular weak hydrogen bonding O-H…N, O-H…O and edge-to-face C-H…p , as well as face-to-face p …p interactions, ligand molecules (as building blocks) were first formed one dimensional infinite chains, then connected into two dimensional sheets and finally assembled into three-dimensional network supramolecular structure. Furthermore, quantum chemistry calculation showed all nitrogen have many negative charges in ligand HBBIm, thus they are easily coordinating with metal ion.
Key words 1,6-Bis(1-benzimidazolyl)hexane (HBBIm), Synthesis, Crystal structure, Quantum chemistry calculation, Balance-like, Supramolecular

新型柔性配体1,6- 二（1-苯并咪唑基）己烷的合成及表征

摘要 本文报道了含二个结晶水的高柔性二齿配体1,6-二（1-苯并咪唑基）己烷（HBBIm× 2H₂O）的合成、红外光譜、核磁氢譜、晶体结构和理论化学计算。这种新型的含氮和芳香环的高柔性配体通过分子间的O-H…O，O-H…N，C-H…p 和p …p 弱作用力形成三维网状超分子结构。量子化学计算结果表明，配体HBBIm上所有氮原子都有较多负电荷，有利于金属离子进行配位。
关键词 1,6- 二（1-苯并咪唑基）己烷 合成 晶体结构 量子化学计算 天平架构型 超分子