Theoretical studies of organofluorinated compounds: benchmarking theoretical calculations for nJCF coupling constants

• Grant number: 19/24788-2
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: April 01, 2020
• End date: January 20, 2022
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Organic Chemistry
• Principal Investigator: Rodrigo Antonio Cormanich
• Grantee: Luis Felipe Ferraz Bitencourt
• Host Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil

Abstract

The theoretical study of nJFC coupling constants benchmark for fluorinated organic compounds in different chemical environments such as aliphatic, cyclic, bicyclic, olefinic, aromatic and carbonyl is proposed in order to obtain the best method/base set with the smallest error in relation to the experimental values for this training set. Experimental values will be obtained from the literature and/or experimentally measured for commercial compounds. It is intended to employ several DFT functionals, such as BHandH, PBE0, M06 and M06L, among others, which have shown good performances for nJFH coupling constants in previous works of our research group, as well as several base sets developed for the calculation of coupling constants, such as EPR-III, aug-cc-pVTZ-J, pcJ-X (X = 0, 1, 2, 3, 4), among others. The best functional/base set combination will be used to calculate coupling constants for molecules outside the training set, specially for molecules of pharmacological interest. (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)

DE GIOVANETTI, MARINELLA; FERRAZ BITENCOURT, LUIS FELIPE; CORMANICH, RODRIGO; SAUER, STEPHAN P. A.. n the Unexpected Accuracy of the M06L Functional in the Calculation of (1)J(FC) Spin-Spin Coupling Constant. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 17, n. 12, p. 7712-7723, DEC 14 2021. (18/03910-1, 19/24788-2)