Influence of Molecular Structure on the Dimerization Reactivity of Germaaromatic Compounds： a Theor

• 作 者: WANG Yan ZENG Xiao-Lan FANG De
• 机 构: CollegeofChemistryandChemicalEngineering,CollegeofChemistry
• 出 处: 结构化学
• 发表日期: 2012年9期
• 关键词: 二聚反应 分子结构 化合物 反应势能面 密度泛函理论 计算结果 异步方式 电子性质 germaaromatic compound dimerization r
• 基金项目: Sponsored by Henan Provincial Fundamental and Frontier Technological Research Program （No. 092300410207）

Density functional theory (DFT) calculations, at the B3LYP/6-311G** level of theory, were performed to study the reaction mechanism and potential energy surface of the [2 + 2], [4 + 2] and [4 + 4] dimerization reactions of some germaaromatic compounds. Th