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FT IR, FT-Raman spectra and chemical computations of herbicide 2-phenoxy propionic acid – A DFT approach

Authors
  • Joselin Beaula, T.
  • James, C.1, 2
  • 1 Department of Physics and Research Centre
  • 2 Scott Christian College (Autonomous)
Type
Published Article
Journal
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
Publisher
Elsevier
Publication Date
Jan 01, 2013
Accepted Date
Oct 31, 2013
Volume
122
Pages
661–669
Identifiers
DOI: 10.1016/j.saa.2013.10.126
Source
Elsevier
Keywords
License
Unknown

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.

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