| Grant number: | 15/11714-0 |
| Support Opportunities: | Regular Research Grants |
| Start date: | October 01, 2015 |
| End date: | September 30, 2017 |
| Field of knowledge: | Physical Sciences and Mathematics - Chemistry - Physical-Chemistry |
| Principal Investigator: | Antonio Gustavo Sampaio de Oliveira Filho |
| Grantee: | Antonio Gustavo Sampaio de Oliveira Filho |
| Host Institution: | Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto (FFCLRP). Universidade de São Paulo (USP). Ribeirão Preto , SP, Brazil |
| Associated researchers: | Ana Paula de Lima Batista |
Abstract
The increase in atmospheric concentration of greenhouse gases is one of the greatest environmental threats of our times. The search for solutions to this problem implicates in significant challenges for the extraction, storage, andtransformation of CO2.The conversion of CO2, thermodynamically stable and inert, in useful organic substances and fuels, requires catalyticactivation.The energy transfer to the CO2 molecule and its fixation in metallic complexes are key steps in the catalyticprocess.In this context, the study of the interactions between metallic centers, its cations and anions, with CO2, can beused as a model to understand its intrinsic mechanism.This proposal will investigate these systems applying approaches that are the state-of-the-art in computational chemistry.With respect to the electronic structure calculations, we will employ a systematic approach based on multiconfigurational wavefunctions that allow many molecular properties to be determined with high degree of accuracy.Of special interest are structural, thermochemical, kinetic and spectroscopic parameters.In the investigation of reactivity and dynamics, we will employ quantum methods, quasiclassical trajectory approaches, andsemiclassical transition state theory.We also hope to extent the applicability of these high accuracy approaches to systems with up to tens of atoms by theparametrization of appropriate potential functions and their utilization on challenging chemical problems, such as in the elucidation of mechanisms of organocatalitic reactions. (AU)
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