efeito das interações hiperconjugativas na constante de acoplamento ¹j ch da hexametilenotetramina e do adamantano: estudo teórico e experimental effects of hyperconjugative interactions on ¹j ch coupling constant for hexamethyl-enetetramine and adamantane: theoretical and experimental study
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efeito das interações hiperconjugativas na constante de acoplamento ¹j ch da hexametilenotetramina e do adamantano: estudo teórico e experimental effects of hyperconjugative interactions on ¹j ch coupling constant for hexamethyl-enetetramine and adamantane: theoretical and experimental study

;Francisco P. dos Santos;Lucas C. Ducati;Cláudio F. Tormena;Roberto Rittner
greece and rome 2007 Vol. 30 pp. 1681-1685
162
santos2007qumicaefeito

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).

Keywords

NMR hyperconjugative interactionschemistry

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DOI:
10.1590/S0100-40422007000700035
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