An ab initio study on the chemical bonds in alkyllithium molecules

Chin. J. Org. Chem. ›› 1994, Vol. 14 ›› Issue (2): 142-148. Previous Articles Next Articles

Original Articles

烷基锂分子中化学键的 ab initio 研究

刘元隆;钮泽富;潘道皑

华东师范大学化学系

发布日期:1994-04-25

An ab initio study on the chemical bonds in alkyllithium molecules

LIU YUANLONG;NIU ZEFU;PAN DAOAI

Published:1994-04-25

Abstract

Single point 'ab initio' calculations of alkyllithium molecules using 6-13G basis set are performed at the 3-21G optimized structures. From the obtained eigenvectors, electron density contour maps and BSP's of individual valence MO's, one may conclude that in these molecules the C-Li bond has obvious covalent nature. Its BSP is less than that of C-----H or C-----C. Many properties of alkyllithiums may be explained by these results.

Key words: AB INITIO CALCULATION, LITHIUM ALKYLIDE, CHEMICAL BONDS

CLC Number:

O621

Cite this article

LIU YUANLONG;NIU ZEFU;PAN DAOAI. An ab initio study on the chemical bonds in alkyllithium molecules[J]. Chin. J. Org. Chem., 1994, 14(2): 142-148.

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烷基锂分子中化学键的 ab initio 研究

An ab initio study on the chemical bonds in alkyllithium molecules

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