Na^+同羰基衍生物的弱相互作用

Weak Interaction Between Na^+ and Carbonyl Derivatives

通过量子化学计算,利用了密度泛函理论的方法,分析了钠离子同羰基衍生物的弱相互作用,利用B3PW91/6＿311+G 寻找其稳定构型,总结钠离子同羰基衍生物的作用规律和电荷分布情况,以及羰基上的取代基对羰基的影响.

By quantum chemistry computation and with density functional theory(DFT),the weak interaction between Na^+ and carbonyl derivatives has been analyzed and the stable geometries have been searched.The interactional rule of Na^+ and carbonyl derivatives and the distribution of charge have been sunmarized.The effect of the replaced groups to carbonyl has also been analyzed.