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

Clicks: 155
ID: 151093
2007
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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).
Reference Key
santos2007qumicaefeito Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;Francisco P. dos Santos;Lucas C. Ducati;Cláudio F. Tormena;Roberto Rittner
Journal greece and rome
Year 2007
DOI
10.1590/S0100-40422007000700035
URL
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422007000700035
Keywords
NMR hyperconjugative interactionschemistry

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