Efeito das interações hiperconjugativas na constante de acoplamento ¹J CH da hexametilenotetramina e do adamantano: estudo teórico e experimental
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<FONT FACE=Symbol>®s</FONT>*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).
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Digital revista |
| Language: | Portuguese |
| Published: |
Sociedade Brasileira de Química
2007
|
| Online Access: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422007000700035 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|