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Type: Artigo de periódico
Title: Effects Of Hyperconjugative Interactions On1jch Coupling Constant For Hexamethylenetetramine And Adamantane: Theoretical And Experimental Study [efeito Das Interações Hiperconjugativas Na Constante De Acoplamento1jch Da Hexametilenotetramina E Do Adamantano: Estudo Teórico E Experimental]
Author: Dos Santos F.P.
Ducati L.C.
Tormena C.F.
Rittner R.
Abstract: The objective of this work was to determine the influence of hyperconjugative interactions on the 1JCH coupling constant for hexamethylenetetramine (1) and adamantane (2). For this end, theoretical and experimental 1JCH were obtained and hyperconjugative interactions were investigated using NBO. It was observed, theoretically and experimentally, that 1JCH in 1 is 20 Hz larger than in 2, mainly due to the nN→σ* 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 σ* C-H orbital in (1).
Rights: aberto
Identifier DOI: 
Date Issue: 2007
Appears in Collections:Unicamp - Artigos e Outros Documentos

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