Quantum Chemical Vibrational Study, FTIR and FT-Raman Spectra of 1,3-Diphenyl Propenone

doi:10.3964/j.issn.1000-0593(2019)12-3932-08

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Abstract The Fourier Transform Infrared (FTIR) and Fourier transform Raman (FT-Raman) spectra of 1,3-Diphenyl Propenone were recorded in the regions 4 000～400 and 4 000～100 cm^-1, respectively, in the solid phase. Molecular electronic energy, geometrical structure, harmonic vibrational spectra was computed at the DFT/ 6-31G(d,p) and three parameter hybrid functional Lee-Yang-Parr/6-31G(d,p) levels of theory. The vibrational studies were interpreted in terms of potential energy distribution (PED). The results were compared with experimental values with the help of scaling procedures. Most of the modes have wave numbers in the expected range and are in good agreement with computed values and also the molecular properties of Mulliken population analysis have been calculated. Besides, thermodynamic properties were performed.

Key words：FTIR; FT-Raman; Vibrational spectra; PED

Received: 2019-01-20 Accepted: 2019-03-12

ZTFLH:

O433

Corresponding Authors: N. Balamurugan E-mail: n_rishibalaa@yahoo.co.in

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https://www.gpxygpfx.com/EN/10.3964/j.issn.1000-0593(2019)12-3932-08 OR https://www.gpxygpfx.com/EN/Y2019/V39/I12/3932

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