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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

2-Thiouracil deactivation pathways and triplet states population

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Gobbo, Joao Paulo [1] ; Borin, Antonio Carlos [1]
Total Authors: 2
[1] Univ Sao Paulo, USP Consortium Photochem Technol, NAP PhotTech, Dept Quca Fundamental, Inst Quca, BR-05508900 Sao Paulo - Brazil
Total Affiliations: 1
Document type: Journal article
Source: COMPUTATIONAL AND THEORETICAL CHEMISTRY; v. 1040, n. SI, p. 195-201, JUL 15 2014.
Web of Science Citations: 32

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 type: Scholarships in Brazil - Post-Doctorate