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Type: Artigo
Title: NMR spin–spin coupling constants: bond angle dependence of the sign and magnitude of the vicinal 3JHFcoupling
Author: Viesser, Renan V.
Ducati, Lucas C.
Autschbach, Jochen
Tormena, Cláudio F.
Abstract: The dependence of the magnitude and sign of 3JHFFon the bond angle in fluoro-cycloalkene compounds is evaluated by electronic structure calculations using different levels of theory,viz.DFT, SOPPA(CCSD) and SOPPA(CC2). Localized molecular orbital contribu
Subject: Ressonância magnética nuclear
Spin nuclear
Teoria do funcional de densidade
Country: Reino Unido
Editor: Royal Society of Chemistry
Citation: Phisical Chemistry Chemical Physics. Royal Soc Chemistry, v. 18, p. 24119 - 24128, 2016.
Rights: fechado
Identifier DOI: 10.1039/C6CP04853F
Date Issue: 2016
Appears in Collections:IQ - Artigos e Outros Documentos

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