A Polymer {[Cu^Ⅱ（Hpb）（mal）]H=O}n： Magnetic Studies and Quantum Chemical Calculation for Its Monomer  

作　　者：朱海燕 周利君 王尧宇 文振翼 王育彬 

机构地区：[1]Shaanxi Key Laboratory of Physico-inorganic Chemistry, Department of Chemistry, Northwest University, Xi'an, Shaanxi 710069, China [2]Institute of Modern Physics, Northwest University, Xi'an, Shaanxi 710069, China

出　　处：《Chinese Journal of Chemistry》2006年第3期321-325,共5页中国化学（英文版）

基　　金：Project supported by the National Natural Science Foundation of China （Nos. 20473060 and 20471048） and the Teaching and Research Award Program for 0utstanding Young Teachers in Higher Education Institutions of Ministry of Education. The authors would like to thank Yiquan ZHANG of Nanjing Normal University for the discussion.

摘　　要：{[Cu^Ⅱ（Hpb）（mal）]H=O}n （Hpb=2-2＇-pyridylbenzimidazole, mal=maleic acid） is a helical chain-like polymer complex. In order to investigate the electronic structure of the complex, the monomer Cu^Ⅱ（Hpb）（mal） was obturated with different functional groups respectively. For these selective segments, the geometry optimizations were conducted by using hybrid DFT （B3LYP）methods to find that the structure obturated with H2O was better consistent with the experiment, and then this model would be used to latter calculations, such as the frontier molecular orbital and the NBO charge population analysis. In addition the magnetic behaviors of this complex were analyzed by experiments and the weak antiferromagnetic couple between copper（Ⅱ） ions was observed. The exchange coupling constant was calculated by DFT based on the spin broken symmetry formalism. The calculated coupling constants were in good agreement with the experimental data.{[Cu^Ⅱ（Hpb）（mal）]H=O}n （Hpb=2-2＇-pyridylbenzimidazole, mal=maleic acid） is a helical chain-like polymer complex. In order to investigate the electronic structure of the complex, the monomer Cu^Ⅱ（Hpb）（mal） was obturated with different functional groups respectively. For these selective segments, the geometry optimizations were conducted by using hybrid DFT （B3LYP）methods to find that the structure obturated with H2O was better consistent with the experiment, and then this model would be used to latter calculations, such as the frontier molecular orbital and the NBO charge population analysis. In addition the magnetic behaviors of this complex were analyzed by experiments and the weak antiferromagnetic couple between copper（Ⅱ） ions was observed. The exchange coupling constant was calculated by DFT based on the spin broken symmetry formalism. The calculated coupling constants were in good agreement with the experimental data.

关 键 词：POLYMER MAGNETIC quantum chemical calculation natural bond orbital 

分 类 号：O634[理学—高分子化学] O641.121[理学—化学]