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
| Autor: | Francisco P. dos Santos, Lucas C. Ducati, Cláudio F. Tormena, Roberto Rittner |
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| Jazyk: | English<br />Spanish; Castilian<br />Portuguese |
| Rok vydání: | 2007 |
| Předmět: | |
| Zdroj: | Química Nova, Vol 30, Iss 7, Pp 1681-1685 (2007) |
| Druh dokumentu: | article |
| ISSN: | 0100-4042 1678-7064 |
| DOI: | 10.1590/S0100-40422007000700035 |
| Popis: | 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). |
| Databáze: | Directory of Open Access Journals |
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