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Two-Photon Absorption Spectroscopy in Organic Molecules Including Solvent Effects

Grant number: 15/14189-3
Support Opportunities:Scholarships in Brazil - Doctorate
Effective date (Start): October 01, 2015
Effective date (End): October 31, 2019
Field of knowledge:Physical Sciences and Mathematics - Physics - Atomic and Molecular Physics
Principal Investigator:Sylvio Roberto Accioly Canuto
Grantee:Tárcius Nascimento Ramos
Host Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil
Associated scholarship(s):18/17453-1 - QM/MM investigation of the electric field-induced second harmonic generation (EFISHG) response of ion pairs in solution, BE.EP.DR


Two-photon absorption is a nonlinear optical process that enables development of new technologies in different application areas, such as: data storage, fluorescence microscopy, microfabrication, photodynamic therapy, and others. Possible candidates for this photonic processe are organic molecules with charge transfer between donor and acceptor groups upon excitation. The compounds in this category usually have strong interaction with the environment, these interactions are often hydrogen bonds. In this project, we will study the effects of the solute-solvent interactions on the electronic properties of solute, aiming at two-photon absorption. We will use molecular simulation methods, using classical potential (or quantum simulations in some specific cases) to describe the structure of the solvent, and in the sequence, performing quantum mechanical calculations to obtain the electronic properties of the solute surrounded by the solvent. The solvent effects will be included in all stages of the project (for instance, including the possible change of the solute conformation due to the solvent) until the goal, that is to obtain the absorption spectra of two photons of organic molecules in solution and thus knowing and assigning the contribution of the solvent to the process.

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Scientific publications (4)
(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)
RAMOS, TARCIUS N.; CANUTO, SYLVIO; CHAMPAGNE, BENOIT. Unraveling the Electric Field-Induced Second Harmonic Generation Responses of Stilbazolium Ion Pairs Complexes in Solution Using a Multiscale Simulation Method. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 60, n. 10, p. 4817-4826, . (15/14189-3, 18/17453-1)
RAMOS, TARCIUS N.; SILVA, DANIEL L.; CABRAL, BENEDITO J. C.; CANUTO, SYLVIO. On the spectral line width broadening for simulation of the two-photon absorption cross-section of para-Nitroaniline in liquid environment. JOURNAL OF MOLECULAR LIQUIDS, v. 301, . (15/14189-3, 15/20032-0)
ABEGAO, LUIS M. G.; FONSECA, RUBEN D.; RAMOS, TARCIUS N.; MAHUTEAU-BETZER, FLORENCE; PIGUEL, SANDRINE; JOSE JOATAN, JR., R.; MENDONCA, CLEBER R.; CANUTO, SYLVIO; SILVA, DANIEL L.; DE BONI, LEONARDO. Oxazole Dyes with Potential for Photoluminescence Bioprobes: A Two-Photon Absorption Study. Journal of Physical Chemistry C, v. 122, n. 19, p. 10526-10534, . (15/20032-0, 16/20886-1, 11/12399-0, 15/14189-3)
BISTAFA, CARLOS; RAMOS, TARCIUS N.; COUTINHO, KALINE; CANUTO, SYLVIO. Quantum mechanics meets scaling theory near the critical point. THEORETICAL CHEMISTRY ACCOUNTS, v. 139, n. 4, . (15/14189-3, 14/50983-3)
Academic Publications
(References retrieved automatically from State of São Paulo Research Institutions)
RAMOS, Tárcius Nascimento. Two-Photon Absorption Spectroscopy in Organic Molecules Including Solvent Effects. 2020. Doctoral Thesis - Universidade de São Paulo (USP). Instituto de Física (IF/SBI) São Paulo.

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