|
|||||
|
|
| 两个典型氧桥三核铁(Ⅲ)配合物[Fe3O(O2CCH2OC6H5)6(3H2O)]和[Fe3O(TIEO)2(O2CPh)2Cl3]的局域自旋和磁性质的理论探讨 | |
| 引用本文： | 韦吉崇,王燕,居冠之. 两个典型氧桥三核铁(Ⅲ)配合物[Fe3O(O2CCH2OC6H5)6(3H2O)]和[Fe3O(TIEO)2(O2CPh)2Cl3]的局域自旋和磁性质的理论探讨[J]. 无机化学学报, 2006, 22(10): 1793-1801 |
| 作者姓名： | 韦吉崇 王燕 居冠之 |
| 作者单位： | 1. 海南师范大学化学系,海口,571158;吉林大学理论和计算化学国家重点实验室,长春,130023 2. 南京大学化学系,南京,210093 3. 吉林大学理论和计算化学国家重点实验室,长春,130023;南京大学化学系,南京,210093 |
| 基金项目： | 海南师范大学校科研和教改项目 |
| 摘 要： | 用从头算波函数(UHF或UDFT波函数)代替ZILSH方法中的半经验波函数得到了ABLSH方法，接着用该方法研究了两个典型氧桥三核铁(Ⅲ)配合物[Fe3O(O2CCH2OC6H5)6(3H2O)]和[Fe3O(TIEO)2(O2CPh)2Cl3]的局域自旋和磁性质。通过计算得到的局域自旋结果和前人的具有可比性，同时所得的磁交换耦合常数和实验值很吻合。该方法可作为研究海森堡型磁性系统(HM)的新工具。 |
| 关 键 词： | 局域自旋； Fe3O； ZILSH； 对称性破缺 |
| 文章编号： | 1001-4861(2006)10-1793-09 |
| 收稿时间： | 2006-05-09 |
| 修稿时间： | 2006-07-24 |
A Theoretical Examination on the Local Spins and Magnetic Properties of Two Typical Oxo-bridged Trinuclear Iron(Ⅲ) Complexes [Fe3O(O2CCH2OC6H5)6(3H2O)] and [Fe3O(TIEO)2(O2CPh)2CI3] |
|
| WEI Ji-Chong,WANG Yan and JU Guan-Zhi. A Theoretical Examination on the Local Spins and Magnetic Properties of Two Typical Oxo-bridged Trinuclear Iron(Ⅲ) Complexes [Fe3O(O2CCH2OC6H5)6(3H2O)] and [Fe3O(TIEO)2(O2CPh)2CI3][J]. Chinese Journal of Inorganic Chemistry, 2006, 22(10): 1793-1801 | |
| Authors: | WEI Ji-Chong WANG Yan JU Guan-Zhi |
| Affiliation: | Department of Chemistry, Hainan Normal University, Haikou 571158;State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023,Department of Chemistry, Nanjing University, Nanjing 210093 and State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023;Department of Chemistry, Nanjing University, Nanjing 210093 |
| Abstract: | The local spin and magnetic properties of two typical oxo-bridged trinuclear iron(Ⅲ) complexes [Fe3O(O2CCH2OC6H5)6(3H2O)] (complex 1) and [Fe3O (TIEO)2(O2CPh)2Cl3] (complex 2) were examined based on the ABLSH method, which just replaces the semiempirical wave functions of the ZILSH method with ab initio ones (UHF or UDFT wave functions). The calculated local spin results are comparable to previous ones and the obtained pariwise exchange coupling constants are in well agreement with experiments. This method can be a new implement for the studies on the magnetic systems with Heisenberg model (HM). |
| Keywords: | local spin Fe3O ZILSH broken symmetry |
| 本文献已被 维普 万方数据 等数据库收录！ | |
| 点击此处可从《无机化学学报》浏览原始摘要信息 | |
| 点击此处可从《无机化学学报》下载全文 | |