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Evaluation of the effects involved in the relation between 2JCH coupling constant and relative stereochemistry

Grant number: 18/17818-0
Support type:Scholarships in Brazil - Master
Effective date (Start): March 01, 2019
Effective date (End): February 28, 2021
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Organic Chemistry
Principal Investigator:Claudio Francisco Tormena
Grantee:Bruna Rogério de Abreu
Home Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Associated research grant:15/08541-6 - Nuclear magnetic resonance spectroscopy: beyond molecular structure assignment, AP.TEM

Abstract

This proposal intents to evaluate the stereoelectronic effect responsible for the experimental variation around 20 Hz observed for 2JCH coupling constants in some substituted ethenes. To achieve this aim, the signs and magnitudes of 2JCH coupling for several mono- di- and tri-substituted ethenes derivatives will be experimentally measured and theoretically calculated through ab initio SOPPA(CCSD) and DFT approaches. The 2JCH couplings will be decomposed in term of Natural Localized Molecular Orbital (NLMO) through NBO analysis at the DFT level to determine the stereoelectronic effects governing the behavior observed for 2JCH couplings. When 2JCH variation observed experimentally will be properly understood, 2JCH coupling will be incorporated in some Computer Assisted Structure Elucidation (CASE) software’s to support users as a tool for automatic structure and stereochemistry assignment for organic molecules. (AU)