T. Varnali, I. Hargittai
Dec 11, 1996
Citations
0
Influential Citations
13
Citations
Journal
Journal of Molecular Structure-theochem
Abstract
Abstract Ab initio molecular orbital calculations on 2-nitrovinyl alcohol and 2-nitroethanol and their parent structures have been performed with a 6-31G∗∗ basis set, including electron correlation using second-order Moller-Plesset perturbation theory. There is resonance-assisted hydrogen bonding in 2-vinyl alcohol, as witnessed by a 1.75 A long O…H interaction and considerable bond length changes in the rest of the molecule, as compared with nitroethylene and vinyl alcohol. Slight bond length changes in 2-nitroethanol point to some attractive O…H interaction even in 2-nitroethanol.