异丙醇对氯化镨化学键配位活化的量子化学研究

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摘要： 用醇类作为配位试剂,可使LnCl₃-R₃Al的催化活性显著提高。不言而喻,从电子结构的层次上阐明配位活化的机理,是具有一定意义的。王佛松等曾在4f轨道参与成键的假设条件下用群论的方法讨论了不同稀土元素的催化活性并计算了NdCl₃(OC₃-H₃)₃配合物的电子结构讨论了它们与配位活化之间的关系。本文为上述工作的继续,以PrCl₃(OC₃H₃)₃为研究对象。

Abstract: The calculated results by INDO method show that in the PrCl₃(OC₄H₈)₃ comlex the bond orders of Pr-Cl bond are decreased and the energies of the molecular orbitals corresponding to them are increased. The results imply a charge transfer from O to Pr caused by coordination, leading to decreasing the Pr-Cl bond energy,and the redu-ction of the charge difference between Pr and Cl would increase the covalent percen-tage of Pr-Cl bond.It is expected that the alkylation reaction may be then carried out favorably and the complex activation would be selective for Pr-Cl bond due to the for-mation of dipolymer.

李振祥, 王生龙, 王佛松. 异丙醇对氯化镨化学键配位活化的量子化学研究[J]. 应用化学, 1986, 0(4): 72-74.

Li Zhenxiang, Wang Shenglong, Wang Fosong. A QUANTUM CHEMISTRY STUDY ON PRASEODYMIUM CHLORIDE BOND ACTIVATED BY ISOPROPANOL[J]. Chinese Journal of Applied Chemistry, 1986, 0(4): 72-74.

异丙醇对氯化镨化学键配位活化的量子化学研究

A QUANTUM CHEMISTRY STUDY ON PRASEODYMIUM CHLORIDE BOND ACTIVATED BY ISOPROPANOL

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