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|Title:||Quantum chemical study of vibrational spectra and thermodynamic properties of 2-butanone conformers|
Gupta, V P
|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 Cp and constant volume Cv 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.|
|ISSN:||0975-1041 (Online); 0019-5596 (Print)|
|Appears in Collections:||IJPAP Vol.40(04) [April 2002]|
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