Anion-Induced Assembly of Different Mercury Coordination Complexes and DFT Calculations To Evaluate Weak Interactions between Similar Double-Helical Chains

• Published in: Crystal growth & design 2009-08, Vol.9 (8), p.3789-3798
• Main Authors: Zhou, Hong-Ping, Yin, Jian-Hui, Zheng, Ling-Xia, Wang, Peng, Hao, Fu-Ying, Geng, Wen-Qian, Gan, Xiao-Ping, Xu, Guo-Yi, Wu, Jie-Ying, Tian, Yu-Peng, Tao, Xu-Tang, Jiang, Min-Hua, Kan, Yu-He
• Format: Article
• Language: English
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Cross-disciplinary physics: materials science; rheology; Electron states; Exact sciences and technology; Materials science; Methods of electronic structure calculations; Methods of nanofabrication; Physics; Self-assembly; Structure of solids and liquids; crystallography; Structure of specific crystalline solids; Thermal expansion; thermomechanical effects and density; Thermal properties of condensed matter; Thermal properties of crystalline solids
• ISSN: 1528-7483; 1528-7505
• DOI: 10.1021/cg900520j

Self-assembly of the flexible ligand 3,6-di-(1,2,4-triazole-1-yl)-N- alkylcarbazole with HgX2 (X = I, Br, Cl, SCN) yielded a short series of new coordination polymer complexes (1, 3−6) with double-helical, “W”, and single molecular structure of complex 2. Weak interactions, including hydrogen bonds, π−π interactions, M···X bonds, and counteranions play significant roles in the final crystal structures. Three different DFT calculations are performed on the weak interaction between the two helical chains from the four different coordination polymers (complexes 1, 4, 5 and 6). The outcomes show a similar trend, the larger the halogen anion, the weaker the interaction between the infinite chains, which provides useful information on the thermal stable properties of the infinite double-helical polymer chains.