| 聚合物{[CuII(Hpb) (mal)]H2O}n :单体的量子化学计算和磁性研究 |
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| 引用本文： | 朱海燕,王尧宇,周利君,文振翼,王育彬.聚合物{[CuII(Hpb) (mal)]H2O}n :单体的量子化学计算和磁性研究[J].中国化学,2006,24(3):321-325. |
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| 作者姓名： | 朱海燕 王尧宇 周利君 文振翼 王育彬 |
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| 作者单位： | [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 |
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| 基金项目： | 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. |
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| 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.
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| 关 键 词： | {[Cu^Ⅱ（Hpb）（mal）]H=O}n 聚合体 磁性 量子化学计算 自然结合轨道 |
| 收稿时间： | 2005-03-16 |
| 修稿时间： | 2005-03-162005-11-01 |
A Polymer {[CuII(Hpb)(mal)]H2O}n: Magnetic Studies and Quantum Chemical Calculation for Its Monomer |
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| Zhu HaiYan;Zhou LiJun;Wang YaoYu;Wen ZheYi;Wang YuBin.A Polymer {[CuII(Hpb)(mal)]H2O}n: Magnetic Studies and Quantum Chemical Calculation for Its Monomer[J].Chinese Journal of Chemistry,2006,24(3):321-325. |
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| Authors: | Zhu HaiYan;Zhou LiJun;Wang YaoYu;Wen ZheYi;Wang YuBin |
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| Abstract: | {CuII(Hpb)(mal)]H2O}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 CuII(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. |
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| Keywords: | polymer magnetic quantum chemical calculation natural bond orbital |
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