Application of the QTAIM / CCTDP model and machine learning for the forecast of ch...
| 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) | |