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

Grant number: 19/24788-2
Support type:Scholarships in Brazil - Scientific Initiation
Effective date (Start): April 01, 2020
Effective date (End): December 31, 2021
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Organic Chemistry
Principal researcher:Rodrigo Antonio Cormanich
Grantee:Luis Felipe Ferraz Bitencourt
Home 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)

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