Artículos de revistas
Electronic interactions and their influence on the conformational stability of trans-2-halocyclopentanol
Registro en:
Journal Of Physical Chemistry A. Amer Chemical Soc, v. 111, n. 2, n. 295, n. 298, 2007.
1089-5639
WOS:000243388500015
10.1021/jp066026f
Autor
Tormena, CF
dos Santos, FP
Neto, AC
Rittner, R
Yoshinaga, F
Temistocles, JCT
Institución
Resumen
Conformational preferences and electronic interactions of trans-2-fluorocyclopentanol (1), trans-2-chlorocyclopentanol (2), and trans-2-bromocyclopentanol (3) were analyzed using experimental and theoretical (3)J(HH) coupling constants, theoretical calculations, and natural bond orbital (NBO) analysis. The conformational equilibria of compounds 1-3 can be represented by their diaxial and diequatorial conformers as supported by theoretical calculations. From (3)J(HH) coupling constant values, it can be found that the diequatorial conformer is present in the equilibrium as 55% for compound 1 and as 60% for compounds 2 and 3. This behavior is in agreement with orbital interaction analyses obtained from NBO. 111 2 295 298