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Type: Artigo de periódico
Title: Efeito das interações hiperconjugativas na constante de acoplamento ¹J CH da hexametilenotetramina e do adamantano: estudo teórico e experimental
Title Alternative: Effects of hyperconjugative interactions on ¹J CH coupling constant for hexamethyl-enetetramine and adamantane: theoretical and experimental study
Author: Santos, Francisco P. dos
Ducati, Lucas C.
Tormena, Cláudio F.
Rittner, Roberto
Abstract: The objective of this work was to determine the influence of hyperconjugative interactions on the ¹J CH coupling constant for hexamethylenetetramine (1) and adamantane (2). For this end, theoretical and experimental ¹J CH were obtained and hyperconjugative interactions were investigated using NBO. It was observed, theoretically and experimentally, that ¹J CH in 1 is 20 Hz larger than in 2, mainly due to the nN®s*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 sigma*C-H orbital in (1).
Subject: nmr
coupling constants
hyperconjugative interactions
Editor: Sociedade Brasileira de Química
Citation: Química Nova. Sociedade Brasileira de Química, v. 30, n. 7, p. 1681-1685, 2007.
Rights: aberto
Identifier DOI: 10.1590/S0100-40422007000700035
Date Issue: 1-Jan-2007
Appears in Collections:Unicamp - Artigos e Outros Documentos

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