Theoretical study of the excited-state double proton transfer in the (3-methyl-7-azaindole)-(7-azaindole) heterodimer.
J Comput Chem
; 33(20): 1701-8, 2012 Jul 30.
Article
em En
| MEDLINE
| ID: mdl-22549519
ABSTRACT
Excited-state double proton transfer (ESDPT) in the (3-methyl-7-azaindole)-(7-azaindole) heterodimer is theoretically investigated by the long-range corrected time-dependent density functional theory method and the complete-active-space second-order perturbation theory method. The calculated potential energy profiles exhibit a lower barrier for the concerted mechanism in the locally excited state than for the stepwise mechanism through the charge-transfer state. This result suggests that the ESDPT in the isolated heterodimer is likely to follow the former mechanism, as has been exhibited for the ESDPT in the homodimer of 7-azaindole.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Prótons
/
Indóis
Idioma:
En
Revista:
J Comput Chem
Assunto da revista:
QUIMICA
Ano de publicação:
2012
Tipo de documento:
Article
País de afiliação:
Japão