Kinetics and dynamics of proton transfer reactions in Multi-Structural systems

• Grant number: 13/19225-2
• Support Opportunities: Scholarships abroad - Research Internship - Post-doctor
• Start date: January 01, 2014
• End date: October 31, 2014
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Fernando Rei Ornellas
• Grantee: Tiago Vinicius Alves
• Supervisor: Antonio Fernández Ramos
• Host Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil
• Institution abroad: Universidade de Santiago de Compostela, Santiago (USC), Spain
• Associated to the scholarship: 13/07377-2 - Theoretical study of hydrogen transfer reactions: from atmospheric and combustion chemistry to biological chemistry, BP.PD

Abstract

In this research project, as part of our postdoctoral plan in Brazil, we intend to learn and apply the latest version of Variational Transition State Theory with Multidimensional Tunneling (VTST/MT), recently developed by Prof. Dr. Antonio Fenández Ramos from the Universidade de Santiago de Compostela, Spain, to study a number of proton transfer reactions. The reactions to be studied include hydrogen abstraction by the H and OH radicals in multi-structural systems (alcohols and ketones) to get a deeper understanding of the role played by tunneling and anharmonic effects. On the other hand, using the experience of Prof. Ramos, VTST calculations will be performed to evaluate thermodynamical equilibrium constants, thermal rate constants and kinetic isotope effects for the isomerization reaction of previtamin D in anisotropic environments, with the purpose to contribute to a deeper understanding of this process in the human skin. (AU)