摘要
对S_N2反应势能面的研究是探讨有机和生物大分子反应机理的中心课题.对气相反应。
We Performed ab initio calculations on two typical SN2 reactions (1), Fa- +CH3Fb→FaCH3 + Fb-, and (2), Cla-+CH3Clb→ClaCH3 + Clb- , for their Minimum Energy ReactionPathways (MERP). It is found that for predicting the correct MERPs and reliable energetic results of these two reactions, the diffuse functions must be included in the selected basis set, and so corrected the errors in previously calculated activation energies for these reactions, especially for reaction (1).
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1992年第3期395-397,共3页
Chemical Journal of Chinese Universities
