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Application of the QTAIM / CCTDP model and machine learning for the forecast of chemical reactivities

Grant number: 18/08861-9
Support type:Regular Research Grants
Duration: August 01, 2018 - July 31, 2019
Field of knowledge:Physical Sciences and Mathematics - Chemistry
Principal Investigator:Roy Edward Bruns
Grantee:Roy Edward Bruns
Home Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Assoc. researchers:Arnaldo Fernandes da Silva Filho ; Wagner Eduardo Richter


Transition states are the pillars that underpin the study of chemical reactivities, allowing chemists to infer reaction mechanisms, to calculate activation energies, enthalpies, and other physical-chemical parameters. This project proposes a new methodology, based on quantum topology and machine learning, to obtain transition states and predict reactivity parameters. To achieve these objectives, we will work on three independent high-impact fronts in the areas of Chemistry, Physics and Data Science: 1) Obtaining reactivity parameters based on the Quantum Chemical Topology for organic reactions 2) Using Machine Learning to predict, through of a training set of known and/or theoretically calculated reactions, enthalpies, velocity constants and activation energies for unknown reactions 3) Practical application of both topics above, through: (i) Study of the effect of substituents on benzene rings by means of Hammett constants; ii) Study of the enhancement of absorption Infrared intensities caused by hydrogen bonds and iii) Study of the reverse acidity of boron trihalides. (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)
DUARTE, LEONARDO J.; SILVA, ARNALDO F.; RICHTER, WAGNER E.; BRUNS, ROY E. Infrared Intensification and Hydrogen Bond Stabilization: Beyond Point Charges. Journal of Physical Chemistry A, v. 123, n. 30, p. 6482-6490, AUG 1 2019. Web of Science Citations: 0.
DUARTE, LEONARDO J.; BRUNS, ROY E. FTIR and dispersive gas phase absolute infrared intensities of hydrocarbon fundamental bands. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, v. 214, p. 1-6, MAY 5 2019. Web of Science Citations: 0.
DUARTE, LEONARDO J.; BRUNS, ROY E. Atomic Polarizations, Not Charges, Determine CH Out-of-Plane Bending Intensities of Benzene Molecules. Journal of Physical Chemistry A, v. 122, n. 51, p. 9833-9841, DEC 27 2018. Web of Science Citations: 1.

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