Title : A two-dimensional potential function for bent hydrogen bonded systems.II-6-hydroxy-2- formylfulvene ( A two-dimensional potential function for bent hydrogen bonded systems.II-6-hydroxy-2- formylfulvene )
Authors: Sayyed Faramarz Tayyari , M. Zahedi-Tabrizi , H. Rahemi , Hassan Ali Mirshahi , Jalal ShakhsEmampour , M. Rajabi , ,
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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 181G14 cmK1 was obtained in an excellent agreement with the experimental value of at least 150 cmK1. The calculated barrier height for these results was about 26–27 kJ/mol. This method also assigns a broad band at about 1740 cmK1 to the OH in-plane bending mode. The calculated hydrogen bond strength was estimated to be about 80 kJ/mol.
Keywords
, 6, hydroxy, 2, formylfulvene; Tunneling frequency; Intramolecular hydrogen bond; Proton tunneling; Potential function
@article{paperid:202360,
author = {Tayyari, Sayyed Faramarz and M. Zahedi-Tabrizi and H. Rahemi and Mirshahi, Hassan Ali and ShakhsEmampour, Jalal and M. Rajabi and , },
title = {A two-dimensional potential function for bent hydrogen bonded systems.II-6-hydroxy-2- formylfulvene},
journal = {Journal of Molecular Structure},
year = {2005},
volume = {730},
month = {May},
issn = {0022-2860},
pages = {17--21},
numpages = {4},
keywords = {6-hydroxy-2-formylfulvene; Tunneling frequency; Intramolecular hydrogen bond; Proton tunneling; Potential function},
}
%0 Journal Article
%T A two-dimensional potential function for bent hydrogen bonded systems.II-6-hydroxy-2- formylfulvene
%A Tayyari, Sayyed Faramarz
%A M. Zahedi-Tabrizi
%A H. Rahemi
%A Mirshahi, Hassan Ali
%A ShakhsEmampour, Jalal
%A M. Rajabi
%A ,
%J Journal of Molecular Structure
%@ 0022-2860
%D 2005
