Spectroscopic Studies and Hartree-Fock Ab Initio Calculations of A 2.3-Diphenylpropenoic Acid Ester – C17H16O2
1Department of Physics, TKM College of Arts and Science, Kollam, Kerala (India).
2Department of Physics, Fatima Mata National College, Kollam, Kerala (India).
3Department of Chemistry, TKM College of Arts and Science, Kollam, Kerala (India).
4Department of Physics, University College, Trivandrum, Kerala (India).
DOI : http://dx.doi.org/10.13005/msri/050225
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FT-IR spectra of an ester of 2,3-diphenylpropenoic acid was recorded and analyzed. The vibrational wavenumbers of the compound have been computed using the Hartree-Fock/6-31G* basis and compared with the experimental values. Predicted infrared intensities and Raman activities are reported.
KEYWORDS:Hartree-Fock ab initio calculations; FT-IR; propenoic acid
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741 Accepted on: 29 Aug 2008
