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(Reference retrieved automatically from SciELO through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Effects of hyperconjugative interactions on ¹J CH coupling constant for hexamethyl-enetetramine and adamantane: theoretical and experimental study

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Author(s):
Francisco P. dos Santos [1] ; Lucas C. Ducati [2] ; Cláudio F. Tormena [3] ; Roberto Rittner [4]
Total Authors: 4
Affiliation:
[1] Universidade Estadual de Campinas. Instituto de Química - Brasil
[2] Universidade Estadual de Campinas. Instituto de Química - Brasil
[3] Universidade Estadual de Campinas. Instituto de Química - Brasil
[4] Universidade Estadual de Campinas. Instituto de Química - Brasil
Total Affiliations: 4
Document type: Journal article
Source: Química Nova; v. 30, n. 7, p. 1681-1685, 2007-00-00.
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<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). (AU)

FAPESP's process: 05/59649-0 - Conformational equilibria studies by nuclear magnetic resonance spectroscopy, infrared spectroscopy and theoretical calculations
Grantee:Roberto Rittner Neto
Support Opportunities: Research Projects - Thematic Grants