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Type: Artigo de periódico
Title: Density functionals for calculating NMR (1)J(CH) coupling constants in electron-rich systems
Author: Neto, AC
dos Santos, FP
Paula, AS
Tormena, CF
Rittner, R
Abstract: Several DFT exchange-correlation functionals were used to calculate one-bond carbon-hydrogen spin-spin coupling constant ((1)J(CH)) for halocyclohexanes and 2-substituted-tetrahydropyrans. The prediction of (1)J(CH) for halocyclohexanes using the B3LYP and BLYP functionals gave better results than other functionals, while the PBE functional showed to be more appropriate to predict (1)J(CH) for some electron-rich systems-the tetrahydropyran derivatives. (c) 2008 Elsevier B.V. All rights reserved.
Country: Holanda
Editor: Elsevier Science Bv
Citation: Chemical Physics Letters. Elsevier Science Bv, v. 454, n. 41699, n. 129, n. 132, 2008.
Rights: fechado
Identifier DOI: 10.1016/j.cplett.2008.01.052
Date Issue: 2008
Appears in Collections:Unicamp - Artigos e Outros Documentos

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