Title : ( The nature of intramolecular hydrogen bond in 2-nitromalonaldehyde )
Authors: Sayyed Faramarz Tayyari , M. Zahedi Tabrizi , hossein azizi toupkanloo , S. S. Hepperle , Y.A. Wang ,
Full TextAbstract
A simple, practical method for treating the proton tunneling in 2-nitromalonaldehyde (NO2MA) was used. A two-dimensional potential energy surface (PES) function, which couples OH stretching and in-plane bending modes, has been constructed for motions of the hydrogen atom by the aid of quantum mechanical calculations at the MP2/6-31G** level for a fixed skeleton geometry. This PES function was used to calculate energy levels, from which a tunneling splitting of 34.5 and 3.2 cm1 was obtained for light and deuterated NO2MA, respectively, in excellent agreement with the experimental value of 35.0 ± 15.0 and 3.0 ± 0.02 cm1, respectively. The double-well barrier height was predicted to be 46.4 kJ/mol with respect to the midpoint between the two adjacent minima of the hydrogen motions on the PES. The hydrogen-bond strength was estimated to be over 50 kJ/mol.
Keywords
, Two dimensional double minimum potential 2, Nitromalonaldehyde Proton tunneling Tunneling frequency Barrier height
@article{paperid:1015610,
author = {Tayyari, Sayyed Faramarz and M. Zahedi Tabrizi and Azizi Toupkanloo, Hossein and S. S. Hepperle and Y.A. Wang},
title = {The nature of intramolecular hydrogen bond in 2-nitromalonaldehyde},
journal = {Chemical Physics},
year = {2010},
volume = {368},
number = {1},
month = {January},
issn = {0301-0104},
pages = {62--65},
numpages = {3},
keywords = {Two dimensional double minimum
potential
2-Nitromalonaldehyde
Proton tunneling
Tunneling frequency
Barrier height},
}
%0 Journal Article
%T The nature of intramolecular hydrogen bond in 2-nitromalonaldehyde
%A Tayyari, Sayyed Faramarz
%A M. Zahedi Tabrizi
%A Azizi Toupkanloo, Hossein
%A S. S. Hepperle
%A Y.A. Wang
%J Chemical Physics
%@ 0301-0104
%D 2010
