Conformational analysis of small molecules: NMR and quantum mechanics calculations

Autor(es)

Tormena, Claudio F.

• Tipo de documento: Artigo de Revisão
• Fonte: PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; v. 96, p. 73-88, AUG 2016.
• Citações Web of Science: 11

Resumo

This review deals with conformational analysis in small organic molecules, and describes the stereoelectronic interactions responsible for conformational stability. Conformational analysis is usually performed using NMR spectroscopy through measurement of coupling constants at room or low temperature in different solvents to determine the populations of conformers in solution. Quantum mechanical calculations are used to address the interactions responsible for conformer stability. The conformational analysis of a large number of small molecules is described, using coupling constant measurements in different solvents and at low temperature, as well as recent applications of through-space and through-hydrogen bond coupling constants JFH as tools for the conformational analysis of fluorinated molecules. Besides NMR parameters, stereoelectronic interactions such as conjugative, hyperconjugative, steric and intramolecular hydrogen bond interactions involved in conformational preferences are discussed. (C) 2016 Elsevier B.V. All rights reserved. (AU)

• Processo FAPESP: 15/08541-6 - Ressonância magnética nuclear: além da determinação estrutural
• Beneficiário: Claudio Francisco Tormena
• Modalidade de apoio: Auxílio à Pesquisa - Temático