EHMO calculation on electronic structure of dehydrobenzaldoxime dimer

Chin. J. Org. Chem. ›› 1996, Vol. 16 ›› Issue (6): 514-517. Previous Articles Next Articles

Original Articles

脱氢苯甲醛肟二聚体电子结构的EHMO计算

孙岳明;魏旭东;胡宏纹;江元生

东南大学化学化工系;南京大学化学系

发布日期:1996-12-25

EHMO calculation on electronic structure of dehydrobenzaldoxime dimer

SUN YUEMING;WEI XUDONG;HU HONGWEN;JIANG YUANSHENG

Published:1996-12-25

Abstract

The electronic structure of dehydrobenzaldoxime dimer was calculated using EHMO method. The optimization calculations of the structure showed that the N-N bond is 0.163nm. The molecular orbital and bonding character were discussed. In comparison with benzaldazine, the bond order is only 0.4842, N-N bond in dehydrobenzaldoxime dimer is weakened obviously. The results offered a satisfactory explaintion for some experimental phenomena and were helpful to further studies of synthesis.

Key words: MOLECULAR ORBIT, EHMO METHOD, ELECTRONIC STRUCTURE, BONDING, DIMER

CLC Number:

O621.16

Cite this article

SUN YUEMING;WEI XUDONG;HU HONGWEN;JIANG YUANSHENG. EHMO calculation on electronic structure of dehydrobenzaldoxime dimer[J]. Chin. J. Org. Chem., 1996, 16(6): 514-517.

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脱氢苯甲醛肟二聚体电子结构的EHMO计算

EHMO calculation on electronic structure of dehydrobenzaldoxime dimer

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