Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9591006 | Journal of Molecular Structure: THEOCHEM | 2005 | 5 Pages |
Abstract
A simple and practical method for treating the non-adiabatic proton tunneling in 6-hydroxy-2-formylfulvene was used. A two dimensional potential energy surface function, which couples OH stretching and in-plane bending modes, has been constructed for motion of hydrogen by the aid of quantum mechanical calculations at MP2/6-31G** level for a fixed skeleton geometry. This potential was used for calculation of energy levels from which a tunneling splitting of 181±14 cmâ1 was obtained in an excellent agreement with the experimental value of at least 150 cmâ1. The calculated barrier height for these results was about 26-27 kJ/mol. This method also assigns a broad band at about 1740 cmâ1 to the OH in-plane bending mode. The calculated hydrogen bond strength was estimated to be about 80 kJ/mol.
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Authors
S.F. Tayyari, M. Zahedi-Tabrizi, H. Rahemi, H.A. Mirshahi, J.S. Emampour, M. Rajabi, F. Milani-Nejad,