| CNDO/2法计算二茂锆卤化物的电子结构 |
| |
| 引用本文： | 陶家洵,徐光宪,黎乐民. CNDO/2法计算二茂锆卤化物的电子结构[J]. 化学学报, 1983, 41(8): 680-691 |
| |
| 作者姓名： | 陶家洵 徐光宪 黎乐民 |
| |
| 作者单位： | 北京大学化学系 |
| |
| 摘 要： | 本文将Pople的闭壳层CNDO/2程序改编成将原子中s,p,d亚层分开处理,并扩展到可计算锆化合物的CNDO/2-TM程序;选取了锆的有关参数;计算了Cp_2ZrX_2(X=F,Cl)分子的电子结构.得到的氯化物分子轨道的能级次序和间隔与光电子能谱相符.计算的偶极矩为5.88D,与实验值相近.计算结果还说明Cp_2ZrX_2是有一定离子性的共价化合物.中心锆原子约呈 1价.金属锆的5s轨道参与茂环的σ键,5p轨道通过移入电子参与茂环σ键,而4d轨道则参与茂环的π键,但成键所占成分不大.Zr-F键的离子性占51％,Zr-Cl键的离子性占44％,Zr-Cp键的共价性在84～93％之间.
|
| 关 键 词： | 卤化物 计算 微分重叠全忽略近似 电子结构 金属茂络合物 分子轨道理论 锆络合物 |
The electronic structure of bis-cyclopentadienyl zirconium dihalides studied by CNDO/2-TM method |
| |
| TAO JIAXUN,XU GUANGXIAN,LI LEMIN. The electronic structure of bis-cyclopentadienyl zirconium dihalides studied by CNDO/2-TM method[J]. Acta Chimica Sinica, 1983, 41(8): 680-691 |
| |
| Authors: | TAO JIAXUN XU GUANGXIAN LI LEMIN |
| |
| Abstract: | In the present investigation, the electronic structure of bis-(π-cyclopentadienyl)-zirconium dihalides has been studied using a modified CNDO/2 method. Pople's CNDO/2 program was revised by splitting of the atomic s, p, and d subshells. The electronegativities, bonding parameters βm and the STO exponents δm for Zr and other atoms were estimated and selected as summarized. The energy levels of MO were calculated |
| |
| Keywords: | HALIDE CALCULATION CNDO APPROXIMATION ELECTRONIC STRUCTURE METALLOCENES MOLECULAR ORBITAL THEORY ZIRCONIUM COMPLEX |
| 本文献已被 CNKI 等数据库收录！ |
| 点击此处可从《化学学报》浏览原始摘要信息 |
|
点击此处可从《化学学报》下载全文 |
|
