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

• Grant number: 13/07377-2
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: July 01, 2013
• End date: April 30, 2016
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Fernando Rei Ornellas
• Grantee: Tiago Vinicius Alves
• Host 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

Abstract

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. (13/05709-8, 13/07377-2, 12/50259-8, 13/19861-6)