title: FT IR, FT-Raman spectra and chemical computations of herbicide 2-phenoxy propionic acid--a DFT approach.
abstract: FT IR and FT Raman spectra of herbicidal molecule 2-phenoxy propionic acid have been recorded and analyzed with the aid of normal coordinate analysis and DFT methods. Stability of the molecule arising from hyperconjugative interactions has been probed using NBO analysis. Predicted electronic absorption spectrum from TD-DFT calculation has been compared with the UV-vis spectrum. HOMO-LUMO, Mulliken population analysis and atomic charges, thermodynamic calculation and aromaticity were also calculated. From the PES scan the most stable geometry has been determined. ESP has been mapped over the electron density to obtain information about the size, shape, charge density distribution and chemical reactivity of the molecule.
authors.affiliation: Department of Physics and Research Centre, Scott Christian College (Autonomous), Nagercoil 629003, Tamil Nadu, India.
authors.forename: T
authors.initials: T
authors.lastname: Joselin Beaula
authors.affiliation: Department of Physics and Research Centre, Scott Christian College (Autonomous), Nagercoil 629003, Tamil Nadu, India. Electronic address: cjamesha@gmail.com.
authors.forename: C
authors.initials: C
authors.lastname: James
mesh_terms: D006540:Herbicides / Q000737:chemistry*; D008958:Models, Molecular; D011422:Propionates / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D006540:Herbicides; D011422:Propionates; C029658:propionic acid
keywords: 2-Phenoxy propionic acid; DFT; FT IR; FT Raman; NBO