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Stability analysis of transition states in chemical reactions by means of tools from the quantum theory of atoms in molecules

Grant number: 18/12675-6
Support type:Scholarships in Brazil - Doctorate (Direct)
Effective date (Start): March 01, 2019
Effective date (End): February 28, 2022
Field of knowledge:Physical Sciences and Mathematics - Chemistry
Principal Investigator:Roberto Luiz Andrade Haiduke
Grantee:Gabriel Kossaka Macedo
Home Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil

Abstract

The stability of transition states in chemical reactions will be investigated in this work focusing on the broken and formed bonds in such processes, evaluating the topology of the electron density at bond critical points and their covalent/ionic character. In addition, the intra- and interatomic energy contributions obtained according to the Quantum Theory of Atoms in Molecules partition will be studied in detail. Structural modifications will be proposed to stabilize the transition states based on the previously mentioned analyses searching for a better understanding of the phenomena that occur for a given class of reactions and also proposing ways of turning the reaction catalysis more effective. (AU)