Computation of 3JHH coupling constants with a combination of density functional theory and semiempirical calculations. Application to complex molecules

Article ID	Journal	Published Year	Pages	File Type
5394260	Computational and Theoretical Chemistry	2012	8 Pages	PDF

Abstract

âº Coupling constants can be calculated with small basis sets. âº Geometry optimization with semiempirical methods provide good coupling constants. âº Tests are done to some complex molecules..

Keywords

PM6 RM1 DFT NMR Semiempirical methods

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

Preview

Computation of 3JHH coupling constants with a combination of density functional theory and semiempirical calculations. Application to complex molecules

Authors

Wagner E. Richter, Rodrigo M. Pontes, Layara A. Abiko, Gisele F. Gauze, Ernani A. Basso,