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Vibrational spectral investigations and density functional theory study of 4-Formylbenzoic acid

Author:
Xavier, T.S.   Hubert Joe, I.   Palafox, M.A.   Kumar, Satendra   Rastogi, V.K.  


Journal:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy


Issue Date:
2013


Abstract(summary):

An accurate assignment of the vibrational spectra of 4-Formylbenzoic acid in solid state was carried out. For this purpose density functional calculations (DFT) were performed to clarify wavenumber assignments of the experimentally observed bands for the first time. A scaling of the wavenumbers was carried out to improve the calculated values. Good reproduction of the experimental wavenumbers is obtained and the % error is very small in the majority of cases. The NBO analysis was carried out, and it reveals hyper conjugative interaction, ICT and stabilization of molecules.


Page:
502-508


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