DFT study of electron donor-acceptor (EDA) complexes: mechanism exploration and theoretical prediction.
Org Biomol Chem
; 22(38): 7834-7840, 2024 Oct 02.
Article
en En
| MEDLINE
| ID: mdl-39037724
ABSTRACT
Organic synthesis methods initiated by visible light have received increasing attention from synthetic chemists. Reactions initiated by EDA complexes do not require the use of toxic or expensive photoredox catalysts, unlike traditional photoreaction processes. However, this kind of reaction requires a particular structure for the substrate, so it is important to study the detailed and systematic reaction mechanism for its design. EDA complexes of substituted 1H-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.
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Colección:
01-internacional
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MEDLINE
Idioma:
En
Revista:
Org Biomol Chem
Asunto de la revista:
BIOQUIMICA
/
QUIMICA
Año:
2024
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Article