Quantum chemical study on the trasformation between two enantiomers of 2-thiono-2-mercapto-4,5,6,7-bisbenzo-1,3-dioxa-2-phospha-cycloheptane

Acta Chimica Sinica ›› 1989, Vol. 47 ›› Issue (6): 596-599. Previous Articles Next Articles

Original Articles

联苯基二硫代磷酸旋光异构体之间相互转化的量子化学研究

郭洪猷;薛石雷;曹维良;王作新;李增民;沈其丰

北京化工学院应用化学系;北京农业大学应用化学研究所

发布日期:1989-06-15

Quantum chemical study on the trasformation between two enantiomers of 2-thiono-2-mercapto-4,5,6,7-bisbenzo-1,3-dioxa-2-phospha-cycloheptane

GUO HONGYOU;XUE SHILEI;CAO WEILIANG;WANG ZUOXIN;LI ZENGMIN;SHEN QIFENG

Published:1989-06-15

Abstract

The transformation between two enantiomers of the title compound I was studied with the atom superposition-electron delocalization MO method. The potential energy surface of the transformation, stable configurations of the enantiomers and the activation energy have been obtained. These results are in agreement with the experiments

Key words: QUANTUM CHEMISTRY, BIPHENYL P, STRUCTURE AND PROPERTY CORRELATION, PESTICIDES, ACTIVATION ENERGY, SPATIAL STRUCTURE, CONFIGURATION, PHOSPHORODITHIOIC ACID P, OPTICAL ISOMERISM, HUCKEL MOLECULAR ORBITAL

CLC Number:

O641
TQ45

Cite this article

GUO HONGYOU;XUE SHILEI;CAO WEILIANG;WANG ZUOXIN;LI ZENGMIN;SHEN QIFENG. Quantum chemical study on the trasformation between two enantiomers of 2-thiono-2-mercapto-4,5,6,7-bisbenzo-1,3-dioxa-2-phospha-cycloheptane[J]. Acta Chimica Sinica, 1989, 47(6): 596-599.

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联苯基二硫代磷酸旋光异构体之间相互转化的量子化学研究

Quantum chemical study on the trasformation between two enantiomers of 2-thiono-2-mercapto-4,5,6,7-bisbenzo-1,3-dioxa-2-phospha-cycloheptane

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