Reactivities of singlet oxygen: open-shell or closed-shell?
Phys Chem Chem Phys
; 22(24): 13373-13377, 2020 Jun 24.
Article
em En
| MEDLINE
| ID: mdl-32538393
ABSTRACT
This work explores the reactivity of singlet oxygen with respect to two typical reactions cycloaddition to anthracene and excitation energy transfer (EET) to a carotenoid using diabatic states with multistate density functional theory (MSDFT). Noticeably, the degenerate state 1Δg has distinct open-shell (OS) and closed-shell (CS) components, and the closed-shell component showed more reactivity than the open-shell one due to the strong diabatic couplings to the product diabatic states. The diabatic perspective presented in this work could also apply to general singlet fission processes.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Phys Chem Chem Phys
Assunto da revista:
BIOFISICA
/
QUIMICA
Ano de publicação:
2020
Tipo de documento:
Article
País de afiliação:
China