DFT study of electron donor–acceptor (EDA) complexes: mechanism exploration and theoretical prediction
Zhao Liu, Shutao Wang, Zhiqiang Liu, Yating Ding, Yansong Hu, Runzhang Liu, Zhengze Zhang, Yi‐Feng Qiu, Junqiang Lei
Abstract
-indole and substituted benzyl bromide derivatives were studied by density functional theory (DFT). The difference between EDA complexes with substituents of different kinds and locations were compared by theoretical study and a new EDA complex was predicted.
Topics & Concepts
Mechanism (biology)PhotochemistryComputational chemistryChemistryOrganic synthesisAcceptorElectron donorCatalysisReaction mechanismElectron acceptorCombinatorial chemistryOrganic chemistryPhysicsQuantum mechanicsCondensed matter physicsRadical Photochemical ReactionsCO2 Reduction Techniques and CatalystsSulfur-Based Synthesis Techniques