| Texto completo | |
| Autor(es): |
Valverde, Danillo
[1]
;
Mai, Sebastian
[2, 3]
;
Sanches de Araujo, Adalberto Vasconcelos
[4]
;
Canuto, Sylvio
[1]
;
Gonzalez, Leticia
[2]
;
Borin, Antonio Carlos
[4]
Número total de Autores: 6
|
| Afiliação do(s) autor(es): | [1] Univ Sao Paulo, Inst Phys, Rua Matao 1371, BR-05508090 Sao Paulo, SP - Brazil
[2] Univ Vienna, Fac Chem, Inst Theoret Chem, Wahringer Str 17, A-1090 Vienna - Austria
[3] Vienna Univ Technol, Photon Inst, Gusshausstr 27-29, A-1040 Vienna - Austria
[4] Univ Sao Paulo, Dept Fundamental Chem, Inst Chem, Av Prof Lineu Prestes 748, BR-05508000 Sao Paulo, SP - Brazil
Número total de Afiliações: 4
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Physical Chemistry Chemical Physics; v. 23, n. 9, p. 5447-5454, MAR 7 2021. |
| Citações Web of Science: | 0 |
| Resumo | |
The population and depopulation mechanisms leading to the lowest-lying triplet states of 2-Se-Thymine were studied at the MS-CASPT2/cc-pVDZ level of theory. Several critical points on different potential energy hypersurfaces were optimized, including minima, conical intersections, and singlet-triplet crossings. The accessibility of all relevant regions on the potential energy hypersurfaces was investigated by means of minimum energy paths and linear interpolation in internal coordinates techniques. Our analysis indicates that, after the population of the bright S-2 state in the Franck-Condon region, the first photochemical event is a barrierless evolution towards one of its two minima. After that, three viable photophysical deactivation paths can take place. In one of them, the population in the S-2 state is transferred to the T-2 state via intersystem crossing and subsequently to the T-1 state by internal conversion. Alternatively, the S-1 state could be accessed by internal conversion through two distinct conical intersections with S-2 state followed by singlet-triplet crossing with the T-2 state. The absence of a second minimum on the T-1 state and a small energy barrier on pathway along the potential energy surface towards the ground state from the lowest triplet state are attributed as potential reasons to explain why the lifetime of the triplet state of 2-Se-Thymine might be reduced in comparison with its thio-analogue. (AU) | |
| Processo FAPESP: | 18/19454-5 - Estrutura e Fotofísica de Bases Nucleicas Fluorescentes e Pares de Bases Mediados por Metais de Transição |
| Beneficiário: | Antonio Carlos Borin |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |
| Processo FAPESP: | 14/50983-3 - INCT 2014: fluidos complexos |
| Beneficiário: | Antonio Martins Figueiredo Neto |
| Modalidade de apoio: | Auxílio à Pesquisa - Temático |
| Processo FAPESP: | 19/04413-4 - Propriedades fotofísicas de nucleobases modificas por átomos pesados |
| Beneficiário: | Danillo Pires Valverde |
| Modalidade de apoio: | Bolsas no Exterior - Estágio de Pesquisa - Doutorado |
| Processo FAPESP: | 17/02612-4 - Dinâmica de estados excitados e propriedades espectroscópicas de derivados de RNA e DNA naturais e sintéticos em meio solvente |
| Beneficiário: | Danillo Pires Valverde |
| Modalidade de apoio: | Bolsas no Brasil - Doutorado |