Solvent effect on excited electronic states dynamics and on nonradioactive deactivation mechanisms

• Grant number: 12/15161-7
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: November 01, 2012
• End date: September 30, 2015
• Field of knowledge: Physical Sciences and Mathematics - Physics - Atomic and Molecular Physics
• Principal Investigator: Sylvio Roberto Accioly Canuto
• Grantee: Yoelvis Orozco González
• Host Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil
• Associated scholarship(s): 13/11634-0 - Search for fluorescent Rhodopsins with multiconfigurational quantum chemistry based QM/MM models, BE.EP.PD

Abstract

The photodynamics of molecular systems represents one of the most important topics of the molecular physical chemistry today. The knowledge of the excited electronic states properties has allowed the development of several important areas, such as the renewable energies, the photomedicine, fluorescent sensors, etc. Therefore, the aim of the actual project is to theoretically study the solvent effect on the excited electronic states dynamics of molecular systems, being this, a central theme of our research group. We are especially interested in studying the nonradiative deactivation processes associated to molecular systems of biological interest. Then, we intend to study how the interaction with the solvent influence on the excited electronic states topology and therefore on the accessibility to the nonradiative mechanisms, like conical intersections and intersystem crossings. The molecular systems proposed to study are some derivatives of the purines and flavonoids, because they are involved in the highly efficient electronic deactivation mechanisms of biological systems. For example, the adenine and guanine purines provide part of the photostability of the DNA bases. In the case of flavonoids derivatives, there are recent experimental results that indicate some of these compounds involved in the photoprotection mechanisms of the plant tissues against the excessive of UV/VIS radiation. We and our collaborators have some previous experiences in the study of these molecular systems, which is a good indicator for the success of the project.

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

OROZCO-GONZALEZ, YOELVIS; MANATHUNGA, MADUSHANKA; MARIN, MARIA DEL CARMEN; AGATHANGELOU, DAMIANOS; JUNG, KWANG-HWAN; MELACCIO, FEDERICO; FERRE, NICOLAS; HAACKE, STEFAN; COUTINHO, KALINE; CANUTO, SYLVIO; et al. An Average Solvent Electrostatic Configuration Protocol for QM/MM Free Energy Optimization: Implementation and Application to Rhodopsin Systems. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 13, n. 12, p. 6391-6404, DEC 2017. (13/11634-0, 12/15161-7)

VEQUI-SUPLICY, CINTIA C.; OROZCO-GONZALEZ, YOELVIS; LAMY, M. TERESA; CANUTO, SYLVIO; COUTINHO, KALINE. A new interpretation of the absorption and the dual fluorescence of Prodan in solution. Journal of Chemical Physics, v. 153, n. 24, DEC 28 2020. (12/15161-7, 14/50983-3, 10/08365-0, 17/11631-2)