2-Thiouracil deactivation pathways and triplet states population

Author(s)

Gobbo, Joao Paulo ; Borin, Antonio Carlos

• Document type: Journal article
• Source: COMPUTATIONAL AND THEORETICAL CHEMISTRY; v. 1040, p. 7-pg., 2014-07-15.

Abstract

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)

• FAPESP's process: 10/16043-2 - Photophysics of analogous of nucleic acid bases
• Grantee: Joao Paulo Gobbo
• Support Opportunities: Scholarships in Brazil - Post-Doctoral