【摘要】 用Gaussian98W程序对四聚甲基锂Li4(CH3)4的电子结构作了量子化学计算,根据分子轨道能级、电子密度集居数分析、原子电荷、化学键键级等对Li4(CH3)4的缺电子多中心键的特点进行了理论解释.计算表明在Li4(CH3)4中每个碳原子与4个锂原子形成化学键,与一个距离较远的锂原子形成化学键的键级高于与3个距离较近的锂原子的键级,生成不对等的5中心2电子键(5c-2e);四聚甲基锂中Li-C键的平均键级是0.3749,平均键能为132.1kJ/mol.更多还原

【Abstract】 In this paper, the electronic structure and chemical bond of Li₄（CH₃）₄ is studied with Gaussian 98W program. The calculation results show that each carbon atom bonds with four lithium atoms, and the bond order with the farther lithium atom is bigger than that with three other closer lithium atoms and form a 5-center 2-electron bond （5c-2e）. The average bond order between two methyl-lithium LiCH₃ monomers is 0.374 9, and the average bond energy is 132.1 kJ/mol.更多还原