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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 Opportunities:Regular Research Grants
Duration: August 01, 2018 - July 31, 2019
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal Investigator:Roy Edward Bruns
Grantee:Roy Edward Bruns
Host Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Associated researchers:Arnaldo Fernandes da Silva Filho ; Wagner Eduardo Richter

Abstract

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)

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Scientific publications (15)
(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.; 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, . (09/09678-4, 18/08861-9, 17/22741-3)
RICHTER, WAGNER E.; DUARTE, LEONARDO J.; BRUNS, ROY E.. Are ``GAPT Charges{''} Really Just Charges?. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 61, n. 8, p. 3881-3890, . (18/24844-7, 18/08861-9)
DUARTE, LEONARDO J.; BRUNS, ROY E.. br Electronic Distribution of S(N)2 IRC and TS Structures: Infrared Intensities of Imaginary Frequencies. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 18, n. 4, p. 11-pg., . (17/22741-3, 18/08861-9)
RICHTER, WAGNER E.; DUARTE, LEONARDO J.; BRUNS, ROY E.. Atomic charge and atomic dipole modeling of gas-phase infrared intensities of fundamental bands for out-of-plane CH and CF bending vibrations. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, v. 251, . (17/22741-3, 18/08861-9)
DUARTE, LEONARDO J.; RICHTER, WAGNER E.; SILVA, ARNALDO F.; BRUNS, ROY E.. Quantum chemical intensity determinations of overlapped gas phase infrared bands. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, v. 230, . (18/08861-9, 18/24844-7)
RICHTER, WAGNER E.; DUARTE, LEONARDO J.; DA SILVA, ARNALDO F.; BRUNS, ROY E.. Revisiting the negative dipole moment derivatives of HNgX molecules. THEORETICAL CHEMISTRY ACCOUNTS, v. 139, n. 3, . (18/08861-9, 18/24844-7)
DUARTE, LEONARDO J.; RICHTER, WAGNER E.; BRUNS, ROY E.; POPELIER, PAUL L. A.. Electrostatics Explains the Reverse Lewis Acidity of BH3 and Boron Trihalides: Infrared Intensities and a Relative Energy Gradient (REG) Analysis of IQA Energies. Journal of Physical Chemistry A, v. 125, n. 39, p. 8615-8625, . (18/24844-7, 18/08861-9, 17/22741-3)
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, . (18/08861-9, 14/21241-9, 17/22741-3)
DUARTE, LEONARDO J.; BRUNS, ROY. E.. Energetic Origins of Force Constants: Adding a New Dimension to the Hessian Matrix via Interacting Quantum Atoms. Journal of Physical Chemistry A, v. 126, n. 48, p. 10-pg., . (18/08861-9, 17/22741-3)
RICHTER, WAGNER E.; DUARTE, LEONARDO J.; VIDAL, LUCIANO N.; BRUNS, ROY E.. AC/DC Analysis: Broad and Comprehensive Approach to Analyze Infrared Intensities at the Atomic Level. Journal of Physical Chemistry A, v. 125, n. 15, p. 11-pg., . (18/24844-7, 18/08861-9)
DUARTE, LEONARDO J.; RICHTER, WAGNER E.; BRUNS, ROY E.. Characteristic Substituent Effect Model for the Infrared Intensities of the X2CY (X = H, F, Cl, Br; Y = O, S) Molecules. Journal of Physical Chemistry A, v. N/A, p. 9-pg., . (18/08861-9, 17/22741-3)
RICHTER, WAGNER E.; DUARTE, LEONARDO J.; BRUNS, ROY E.. navoidable failure of point charge descriptions of electronic density changes for out-of-plane distortion. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, v. 271, . (17/22741-3, 18/08861-9)
DUARTE, LEONARDO J.; RICHTER, WAGNER E.; BRUNS, ROY E.. Characteristic Substituent Effect Model for the Infrared Intensities of the X2CY (X = H, F, Cl, Br; Y = O, S) Molecules. Journal of Physical Chemistry A, v. 127, n. 14, p. 9-pg., . (18/08861-9, 17/22741-3)
DUARTE, LEONARDO J.; BRUNS, ROY E.. QTAIM Atomic Charge and Polarization Parameters and Their Machine-Learning Transference among Boron-Halide Molecules. Journal of Physical Chemistry A, v. 124, n. 17, p. 3407-3416, . (18/24844-7, 18/08861-9)
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, . (18/08861-9, 17/22741-3, 09/09678-4)

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