Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/348873
Type: Artigo
Title: Computation of 3JHH coupling constants with a combination of density functional theory and semiempirical calculations. Application to complex molecules
Author: Richter, Wagner E.
Pontes, Rodrigo M.
Abiko, Layara A.
Gauze, Gisele F.
Basso, Ernani A.
Abstract: This work evaluates the efficiency of economic levels of theory for the prediction of 3JHH spin–spin coupling constants, to be used when robust electronic structure methods are prohibitive. To that purpose, DFT methods like mPW1PW91, B3LYP and PBEPBE were used to obtain coupling constants for a test set whose coupling constants are well known. Satisfactory results were obtained in most of cases, with the mPW1PW91/6-31G(d,p)//B3LYP/6-31G(d,p) leading the set. In a second step, B3LYP was replaced by the semiempirical methods PM6 and RM1 in the geometry optimizations. Coupling constants calculated with these latter structures were at least as good as the ones obtained by pure DFT methods. This is a promising result, because some of the main objectives of computational chemistry – low computational cost and time, allied to high performance and precision – were attained together
Subject: Constantes de acoplamento
Country: Países Baixos
Editor: Elsevier
Rights: Fechado
Identifier DOI: 10.1016/j.comptc.2012.10.019
Address: https://www.sciencedirect.com/science/article/pii/S2210271X12005415
Date Issue: 2012
Appears in Collections:IQ - Artigos e Outros Documentos

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