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 Opportunities: Scholarships in Brazil - Doctorate (Direct)
• Start date: March 01, 2019
• End date: February 24, 2022
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Roberto Luiz Andrade Haiduke
• Grantee: Gabriel Kossaka Macedo
• Host 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)

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)

MACEDO, GABRIEL KOSSAKA; ANDRADE HAIDUKE, ROBERTO LUIZ. The performance of exchange-correlation functionals in describing electron density parameters of saddle point structures along chemical reactions. Journal of Computational Chemistry, v. 43, n. 27, p. 9-pg., 2022-09-02. (14/23714-1, 18/12675-6)

Academic Publications

(References retrieved automatically from State of São Paulo Research Institutions)

MACEDO, Gabriel Kossaka. Analysis of the stability of transition states in chemical reactions using tools from the Quantum Theory of Atoms in Molecules. 2023. Doctoral Thesis - Universidade de São Paulo (USP). Instituto de Química de São Carlos (IQSC/BT) São Carlos.