Cation-induced assembly of Zn(Ⅱ),Cd(Ⅱ) and Hg(Ⅱ) coordination complexes and DFT calculations to evaluate weak interactions between the helical chains

作     者：GENG WenQian LI XianLei YIN JianHui KE WeiZai HAO FuYin XU GuoYi ZHOU HongPing WU JieYing TIAN YuPeng 

作者机构：Department of Chemistry Anhui University Hefei 230039 China State Key Laboratory of Crystal Materials Shandong University Jinan 250100 China State Key Laboratory of Coordination Chemistry Nanjing University Nanjing 210093 China 

出 版 物：《Science China Chemistry》 (中国科学（化学英文版）)

年 卷 期：2011年第54卷第1期

页      面：173-179页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 070202[理学-粒子物理与原子核物理] 070301[理学-无机化学] 0702[理学-物理学] 

基　　金：supported by the National Natural Science Foundation of China (20771001, 50703001, 21071001) Education Committee of Anhui Province (KJ2009A52, KJ2010A30) the Team for Scientific Innovation Foundation of Anhui Province (2006KJ007TD) Ministry of Education and Person with Ability Foundation of Anhui University, Science and Techno- logical Fund of Anhui Province for Outstanding Youth (10040606Y22) the 211 Project of Anhui University 

主　　题：helical configuration weak interactions DFT calculations photoluminescence 

摘      要：Two new coordination polymers [ZnLI2]∞ （1） and [CdLI2]∞ （2） （L： 3,6-di-（1,2,4-triazole-l-yl）-N-hexylcarbazole） were syn- thesized and their crystal structures were determined by single-crystal X-ray diffraction techniques. Complexes are both constructed with the helical chains along the 2l screw axis. The coordination bond, C-H...I weak interactions and π-π interactions play significant roles in constructing their 3D or 2D frameworks. Two different DFT calculations are performed for the weak interactions between the helical chains of the three different coordination polymers （[ZnLI2]∞[CdLI2]∞, and the reported [HgLI2]∞）. The results reveal that weak interactions play important roles in these supramolecular systems of helical configuration, namely, the trend is the shorter H…I distance and π-π stacking distance, the stronger the intermolecular interactions. The photoluminescence of the complexes measured in the solid state at room temperature indicates that the emission intensity varies extensively, which can be rationalized by the heavy atom effect. helical configuration, weak interactions, DFT calculations, photoluminescence