2-羟基-3-丁烯腈自由基构型及推拉效应的ab initio研究

AB INITIO STUDY ON THE FREE RADICAL OF 2-HYDROXYBUTENENITRILE AND ITS CAPTODATIVE EFFECT

本文用ab initio法研究了三取代甲基自由基2-羟基-3-丁烯腈自由基的结构及其推拉效应。结果表明该自由基最优结构中羟基氢与氰基呈顺式构型,自由基的△E_(cd)为-16.43 kJ/mol,具较大的推拉效应值。

This paper presents the calculation of structures of 2-hydroxybutenenitrile and its free radical by ab initio method on STO-3G and 4-31G levels. It is found that this free radical is of a moderate amount of captodative effect, A E_(cd) being-16.43 kJ/mol, which is consistent with experimental result.