A study of the conformational stability and the vibrational spectra of 2,3-dichloro-1-propanol.

Hassan M Badawi, Shaikh A Ali

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 75(2) , 734-8, (2010)

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Abstract

The conformational stability and the three rotor internal rotations in 2,3-dichloro-1-propanol were investigated at DFT-B3LYP/6-311+G**, MP2/6-311+G** and MP4(SDQ) levels of theory. From the calculated potential energy surface, ten distinct minima were located all of which were predicted to have real frequencies at the B3LYP level of theory. The calculated lowest energy minima in the potential curves of the molecule were predicted to correspond to the Ggg and Gtg1 structures. The observed broad and very intense infrared band centered at about 3370 cm(-1) supports the existence of the strong intermolecular H-bonding in 2,3-dichloro-1-propanol. The equilibrium constants for the conformational interconversion in the molecule were estimated from the calculated Gibb's energies at the B3LYP/6-311+G** level of calculation and found to correspond to an equilibrium mixture of about 49% Ggg, 27% Gtg1, 5% Ggt and 5% Tgg conformations at 298.15K.Copyright (c) 2009 Elsevier B.V. All rights reserved.