A polymer {[Cu-II(Hpb)(mal)]H2O}(n): Magnetic studies and quantum chemical calculation for its monomer
文献类型：期刊论文
| 作者 | Zhu, HY; Zhou, LJ; Wang, YY; Wen, ZY; Wang, YB |
| 刊名 | CHINESE JOURNAL OF CHEMISTRY
 |
| 出版日期 | 2006-03-01 |
| 卷号 | 24页码:321-325 |
| 关键词 | polymer magnetic quantum chemical calculation natural bond orbital |
| ISSN号 | 1001-604X |
| 英文摘要 | {[Cu-II(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 Cull(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. |
| WOS关键词 | TRANSITION-METAL DIMERS ; AB-INITIO ; COMPLEXES ; DENSITY ; EXCHANGE |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000235990900006 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| 源URL | [http://119.78.100.186/handle/113462/26869]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Zhu, HY |
| 作者单位 | 1.NW Univ Xian, Dept Chem, Shaanxi Key Lab Phys Inorgan Chem, Dept Chem, Xian 710069, Peoples R China 2.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhu, HY,Zhou, LJ,Wang, YY,et al. A polymer {[Cu-II(Hpb)(mal)]H2O}(n): Magnetic studies and quantum chemical calculation for its monomer[J]. CHINESE JOURNAL OF CHEMISTRY,2006,24:321-325. |
| APA | Zhu, HY,Zhou, LJ,Wang, YY,Wen, ZY,&Wang, YB.(2006).A polymer {[Cu-II(Hpb)(mal)]H2O}(n): Magnetic studies and quantum chemical calculation for its monomer.CHINESE JOURNAL OF CHEMISTRY,24,321-325. |
| MLA | Zhu, HY,et al."A polymer {[Cu-II(Hpb)(mal)]H2O}(n): Magnetic studies and quantum chemical calculation for its monomer".CHINESE JOURNAL OF CHEMISTRY 24(2006):321-325. |
入库方式： OAI收割
来源：近代物理研究所
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