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 蔡跃鹏 匡代彬 刘俊 徐安武 苏成勇* 康北笙* (中山大学化学与化学工程学院物理化学研究所 广州 510275) 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 蔡跃鹏 男，32岁，博士生，现从事稀土和过渡金属配合物的研究。E-mail:caiyp@elong.com *联系人 国家自然科学资金(20071035)和广东省自然科学资金(990278的资助项目。 2001-07-22收稿，2001-08-31修回 (PDF全文下载c02006)