摘要
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-rerulated 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 and a CO 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 analvses will shed light on the effective tuning of chemical reactions by the elestric field.
基金
Supported by the National Natural Science Foundation of China(Nos.21873060,21473107)
the Fundamental Researcl Funds for the Central Universities of China(No.GK201901007)。
