Quantum chemical studies of organofluoric compounds I: Ab initio studies of the properties of chemical bonds of difluoroacetylene

Acta Chimica Sinica ›› 1992, Vol. 50 ›› Issue (5): 422-426. Previous Articles Next Articles

Original Articles

有机氟化合物量子化学研究 I: 二氟乙炔分子中化学键特性的从头计算

方志刚;蒋华良;潘道皑;周伟良

华东师范大学化学系

发布日期:1992-05-15

Quantum chemical studies of organofluoric compounds I: Ab initio studies of the properties of chemical bonds of difluoroacetylene

FANG ZHIGANG;JIANG HUALIANG;PAN DAOAI;ZHOU WEILIANG

Published:1992-05-15

Abstract

The dissociation energy of CYC triple bond of C2F2 is lower by 250.8 kJ.mol-1 than that of C2H2, but the CYC triple bond length of C2F2 is shorter than that of C2H2. This phenomenon does not accord with the conventional view - i.e., the shorter the bond is, the stronger the bond will be. According to the ab initio calcns. the main reasons are (1) the contributions of the lone pair electrons of F to CYC triple bond are antibonding, which weaken the CYC triple bond; (2) the attraction of electrons by F enlarges the contracting effect of AOs of C, which shortens the CYC triple bond.

Key words: QUANTUM CHEMISTRY, CHEMICAL BONDS, AB INITIO CALCULATION, ORGANO FLUORINE COMPOUNDS, BOND PARAMETER, BOND LENGTH

CLC Number:

O641
O627

Cite this article

FANG ZHIGANG;JIANG HUALIANG;PAN DAOAI;ZHOU WEILIANG. Quantum chemical studies of organofluoric compounds I: Ab initio studies of the properties of chemical bonds of difluoroacetylene[J]. Acta Chimica Sinica, 1992, 50(5): 422-426.

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有机氟化合物量子化学研究 I: 二氟乙炔分子中化学键特性的从头计算

Quantum chemical studies of organofluoric compounds I: Ab initio studies of the properties of chemical bonds of difluoroacetylene

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