title: Vibrational spectral investigations and density functional theory study of 4-Formylbenzoic acid.
abstract: 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.
authors.affiliation: St. Xaviers HSS Peyad, Trivandrum 695 573, Kerala, India.
authors.forename: T S
authors.initials: TS
authors.lastname: Xavier
authors.forename: I Hubert
authors.initials: IH
authors.lastname: Joe
authors.forename: M A
authors.initials: MA
authors.lastname: Palafox
authors.forename: Satendra
authors.initials: S
authors.lastname: Kumar
authors.forename: V K
authors.initials: VK
authors.lastname: Rastogi
mesh_terms: D001565:Benzoates / Q000737:chemistry*; D005561:Formates / Q000737:chemistry; D006860:Hydrogen Bonding; D008958:Models, Molecular; D011789:Quantum Theory; D013059:Spectrum Analysis, Raman
chemical_list: D001565:Benzoates; D005561:Formates
keywords: Density functional theory; ICT; NBO