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Type: Artigo de periódico
Title: Effects of hyperconjugative interactions on (1)J(CH) coupling constant for hexamethylenetetramine and adamantane: Theoretical and experimental study
Author: dos Santos, FP
Ducati, LC
Tormena, CF
Rittner, R
Abstract: The objective of this work was to determine the influence of hyperconjugative interactions on the (1)J(CH) coupling constant for hexamethylenetetramine (1) and adamantane (2). For this end, theoretical and experimental (1)J(CH) were obtained and hyperconjugative interactions were investigated using NBO. It was observed, theoretically and experimentally, that VcH in 1 is 20 Hz larger than in 2, mainly due to the n(N)->sigma(C-H)* hyperconjugative interaction. This interaction occurs only in 1, with an energy of 9.30 kcal mol(-1). It increases the s-character of the carbon atom in the C-H bond and the occupancy of the n(N)->sigma(C-H)* orbital in (1).
Subject: nmr
coupling constants
hyperconjugative interactions
Country: Brasil
Editor: Soc Brasileira Quimica
Citation: Quimica Nova. Soc Brasileira Quimica, v. 30, n. 7, n. 1681, n. 1685, 2007.
Rights: aberto
Date Issue: 2007
Appears in Collections:Unicamp - Artigos e Outros Documentos

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