Quantum chemical study of vibrational spectra and thermodynamic properties of 2-butanone conformers
Year: 2002
Type: article
Abstract: A complete analysis of the vibrational spectra of 2-butanone is being reported on the basis of quantum chemical ab initio calculations on its two conformers- trans and gauche, using 4-31G extended basis set. The force constant matrices for the two conformers were calculated numerically after purifying the hessian and the dipole derivative tensor. In order to confirm the correctness of vibrational assignments, thermodynamic parameters such as entropy, specific heats at constant pressure C p and constant volume C v and enthalpy and Gibb's free energy for the two conformers have been calculated at 298.15 K using ideal gas, rigid rotator and harmonic normal mode approximations. Calculated thermodynamic parameters are in satisfactory agreement with experimental values.
Authors: Archana Sharma, V.P. Gupta, Ajit Virdi
Language: English
Subfield: Spectroscopy
Field: Chemistry
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W2489961815