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Efeito das interações hiperconjugativas na constante de acoplamento ¹J CH da hexametilenotetramina e do adamantano: estudo teórico e experimental

2007; Brazilian Chemical Society; Volume: 30; Issue: 7 Linguagem: Inglês

10.1590/s0100-40422007000700035

ISSN

1678-7064

Autores

Francisco P. dos Santos, Lucas C. Ducati, Cláudio F. Tormena, Roberto Rittner,

Tópico(s)

Inorganic and Organometallic Chemistry

Resumo

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 1 J CH in 1 is 20 Hz larger than in 2, mainly due to the n N →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).

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