摘要
本文用６－３１Ｇ基函对３－２１Ｇ基优化构型进行单点ａｂ ｉｎｉｔｉｏ计算，并根据轨道的组合系数，电荷密度图和键强度参数等详尽地分析了烷基锂分子的成键情况。烷基锂的挥发、易聚合、聚合物溶于烃类溶剂中等物理、化学性质主要是其Ｃ－Ｌｉ键具有显著的共价性缘故。由于烷基锂的Ｃ－Ｌｉ键比Ｃ－Ｈ和Ｃ－Ｃ键的强度要小，故Ｃ－Ｌｉ键易于断裂，使烷基锂表现有高的化学反应活性。
Single point 'ab initio' calculations of alkyllithium molecules using 6-31G* 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.
出处
《有机化学》
SCIE
CAS
CSCD
北大核心
1994年第2期142-148,共7页
Chinese Journal of Organic Chemistry
基金
中国科学院计算机化学开放实验室及华东师范大学科研基金资助课题
关键词
烷基锂
化学键
从头计算法
alkyllithium, chemical bond, ab initio
