| Crystal Structures and Theoretical Calculation of Zn（Ⅱ） and Cu（Ⅱ） Supramolecular Complexes Based on Macrocyclic Triamine Ligand 1,4,7-Triazacyclodecane （tacd） |
| |
| 引用本文： | 郭惠,朱海燕,何贤玲,苏振萍,李珺,张逢星.Crystal Structures and Theoretical Calculation of Zn（Ⅱ） and Cu（Ⅱ） Supramolecular Complexes Based on Macrocyclic Triamine Ligand 1,4,7-Triazacyclodecane （tacd）[J].中国化学,2007,25(6):784-790. |
| |
| 作者姓名： | 郭惠 朱海燕 何贤玲 苏振萍 李珺 张逢星 |
| |
| 作者单位： | [1]Department of Chemistry, Northwest University, Shaanxi Key Laboratory of Physicoinorganic Chemistry, Xi＇an, Shaanxi 710069, China [2]Department of Chemistry and Chemical Engineering, Weinan Teacher＇s College, Weinan, Shaanxi 714000, China [3]不详, Weinan Teacher＇s College, Weinan, Shaanxi 714000, China |
| |
| 基金项目： | Project supported by the National Natural Science Foundation of China （No. 20271041） and S haanxi Natural Science Foundation （No. 2002B04）.Acknowledgments We are grateful for Prof. Wen Zhenyi, who supplied the Gaussian 03 software for us. We also thank Prof. Ng Seik Weng at University of Malaya for the solution of the crystal structure of complex 1. |
| |
| 摘 要： | Two supramolecular complexes Zn（tacd）2]（C6H8O4）·6H2O（1） and Cu（tacd）2]Cl2·4H2O（2） were synthesized and characterized by elemental analysis, IR spectra, TGA and single-crystal X-ray diffraction analysis. The crystal structure showed that the metal ions in complexes 1 and 2 had similar coordination circumstance. But for the complex 2, it formed a novel two-dimensional supramolecular network with 12-membered rings and four-membered rings via hydrogen bond interaction. The thermal gravimetric analyses indicated that the two complexes had similar steps of weight-loss. On the basis of experiment, the two complexes were calculated by DFT-B3LYP/6-31G（d） in Gaussian 03. The results of calculation are in good agreement with the experiment.
|
| 关 键 词： | 二价Zn 二价Cu 超分子配合物 晶体结构 理论计算 大环三胺配基 1 4 7-三氮杂环癸烷 |
| 修稿时间： | 2006-08-102007-02-12 |
Crystal Structures and Theoretical Calculation of Zn（Ⅱ） and Cu（Ⅱ） Supramolecular Complexes Based on Macrocyclic Triamine Ligand 1,4,7-Triazacyclodecane （tacd） |
| |
| GUO, Hui ZHU, Hai-Yan HE, Xian-Ling SU, Zhen-Ping LI, Jun ZHANG, Feng-Xing.Crystal Structures and Theoretical Calculation of Zn（Ⅱ） and Cu（Ⅱ） Supramolecular Complexes Based on Macrocyclic Triamine Ligand 1,4,7-Triazacyclodecane （tacd）[J].Chinese Journal of Chemistry,2007,25(6):784-790. |
| |
| Authors: | GUO Hui ZHU Hai-Yan HE Xian-Ling SU Zhen-Ping LI Jun ZHANG Feng-Xing |
| |
| Affiliation: | GUO, Hui ZHU, Hai-Yan HE, Xian-Ling SU, Zhen-Ping LI, Jun ZHANG, Feng-Xing (a Department of Chemistry, Northwest University, Shaanxi Key Laboratory of Physicoinorganic Chemistry, Xi＇an, Shaanxi 710069, China; b Department of Chemistry and Chemical Engineering, Weinan Teacher＇s College, Weinan, Shaanxi 714000, China) |
| |
| Abstract: | Two supramolecular complexes Zn(tacd)2](C6H8O4)·6H2O ( 1 ) and Cu(tacd)2]Cl2·4H2O ( 2 ) were synthesized and characterized by elemental analysis, IR spectra, TGA and single‐crystal X‐ray diffraction analysis. The crystal structure showed that the metal ions in complexes 1 and 2 had similar coordination circumstance. But for the complex 2 , it formed a novel two‐dimensional supramolecular network with 12‐membered rings and four‐membered rings via hydrogen bond interaction. The thermal gravimetric analyses indicated that the two complexes had similar steps of weight‐loss. On the basis of experiment, the two complexes were calculated by DFT‐B3LYP/6‐31G(d) in Gaussian 03. The results of calculation are in good agreement with the experiment. |
| |
| Keywords: | supramolecular complex hydrogen bond 1 4 7-triazacyclodecane TGA theoretical calculation |
| 本文献已被 维普 等数据库收录！ |
|
