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Theoretical study of hydrogen transfer reactions: from atmospheric and combustion chemistry to biological chemistry

Grant number: 13/07377-2
Support type:Scholarships in Brazil - Post-Doctorate
Effective date (Start): July 01, 2013
Effective date (End): April 30, 2016
Field of knowledge:Physical Sciences and Mathematics - Chemistry
Principal Investigator:Fernando Rei Ornellas
Grantee:Tiago Vinicius Alves
Home Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil
Associated scholarship(s):13/19225-2 - Kinetics and dynamics of proton transfer reactions in Multi-Structural systems, BE.EP.PD


In this research project, we propose to study a number of hydrogen transfer reactions relevant to atmospheric, combustion and biological chemistry by using state-of-the-art semiclassical methods. The reactions to be studied include hydrogen abstractions by the H and OH radicals in alcohols, ketones and ethers, and also the isomerization of previtamin D. In particular, variational transition state theory (VTST) will used to calculate accurate thermal constants at low and high temperatures for the above processes to get a deeper understanding of the role played by tunneling and anharmonic effects. Additionally, VTST calculations will be performed in order to evaluate thermodynamical equilibrium constants, thermal rate constants and kinetic isotope effects for the isomerization reaction of previtamin D in anisotropic environments, aimed at simulating the process in human skin. (AU)

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)
WANG, JIALE; ALVES, TIAGO V.; TRINDADE, FABIANE J.; DE AQUINO, CAROLINE B.; PIERETTI, JOANA C.; DOMINGUES, SERGIO H.; ANDO, ROMULO A.; ORNELLAS, FERNANDO R.; CAMARGO, PEDRO H. C. Theoretical Design and Experimental Realization of Quasi Single Electron Enhancement in Plasmonic Catalysis. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, v. 54, n. 48, p. 14427-14431, NOV 23 2015. Web of Science Citations: 2.

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