### 氯化钕异丙醇配合物的电子结构与络合活化的研究

1. 中国科学院长春应用化学研究所
• 收稿日期:1984-12-27 修回日期:1985-04-22 发布日期:1985-10-15

### STUDY ON ELECTRONIC STRUCTURE AND COMPLEX ACTIVATION OF NEODYMIUM CHLORIDE COMPLEX WITH ISOPROPANOL

Li Zhenxiang; Wang Shenlong; Wang Fosong

1. Changchun Institute of Applied Chemistry, Academia Sinica
• Received:1984-12-27 Revised:1985-04-22 Published:1985-10-15

Abstract: The molecular orbital energy, charge distribution, and Mulliken's bond order in neodymium chloride complex with isopropanol have been calculated with an INDO method. The calculation showed that after coordination, the molecular orbi tal energies corresponding to Nd—Cl bond were increased, the Nd—Cl bond orders were decreased, and the net charges on Nd and Cl were decreased. The results indi cate that the charge transfer of Cl→Nd caused by orbital overlapping and the re pulsion of negative charge added on Nd against the valent charge of Nd—Cl lead to increasing the energy levels and weakening the Nd—Cl bonds, which effectively activates the Nd—Cl bonds. It can be expected that the alkylation reaction to form active species may be favorably carried out.
Besides, the complex activation for Nd—Cl is of certain choice.