An Intuitive Electric-field Contribution Decomposition Model for Chemical Processes and Its Applicat

• 作 者: LIU Fengyi LIU Minjuan
• 机 构: Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry&Chemical Engineer
• 出 处: 高等学校化学研究（英文版）
• 发表日期: 2020年6期
• 关键词: Electric field Diels-Alder reaction Decomposition model

External electric field(EEF)has shown its advantages in tuning chemical reaction as an efficient and fea-sible-to-control tool.In this paper,we explored the mechanisms of three EEF-regulated Diels-Alder reactions in-cluding two traditional-DA reactions to form two C—C single bonds and a hetero-DA reaction to form both a C—C and a C—O bond,respectively,and introduced an EEF contribution decomposition(ECD)model to understand how the EEF coupled with the intrinsic nuclear and electronic redistributions so as to affect chemical reaction.The ECD model,by decomposing the overall EEF effects into geometry re-equilibrium and static induction parts,can give a clear and quantitative picture of a physical quantity change upon EEF,as demonstrated on relative energies,activa-tion barriers,charge distribution and dipole moments.The ECD analyses will shed light on the effective tuning of chemical reactions by the electric field.