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|Type:||Artigo de periódico|
|Title:||Effects of hyperconjugative interactions on (1)J(CH) coupling constant for hexamethylenetetramine and adamantane: Theoretical and experimental study|
|Author:||dos Santos, FP|
|Abstract:||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 VcH in 1 is 20 Hz larger than in 2, mainly due to the n(N)->sigma(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 n(N)->sigma(C-H)* orbital in (1).|
|Editor:||Soc Brasileira Quimica|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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