2-Thiouracil deactivation pathways and triplet states population

Autor(es)

Gobbo, Joao Paulo ; Borin, Antonio Carlos

• Tipo de documento: Artigo Científico
• Fonte: COMPUTATIONAL AND THEORETICAL CHEMISTRY; v. 1040, p. 7-pg., 2014-07-15.

Resumo

The photochemical reaction path approach and the CASPT2//CASSCF protocol have been employed to investigate the nonadiabatic photophysics and photochemistry of 2-thiouracil, with emphasis on the population of the lowest triplet state. Minimum energy structures, conical intersections, intersystem crossings, minimum energy paths, and spin-orbit couplings were discussed along the potential energy profiles, in order to investigate the efficiency of the nonadiabatic deactivation pathways from the initially populated state S2(1)(n(s)pi*), which can be useful to rationalize the absence of fluorescence and the population of the lowest triplet state. (C) 2014 Elsevier B.V. All rights reserved. (AU)

• Processo FAPESP: 10/16043-2 - Fotofísica de análogos de bases de ácidos nucleicos
• Beneficiário: Joao Paulo Gobbo
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado