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Updated: May 13, 2026

Elucidating the Metabolism of 2,4-Dibromophenol in Plants
Published on: February 10, 2023
DFT computation and experimental analysis of vibrational and electronic spectra of phenoxy acetic acid herbicides
D Arul Dhas1, I Hubert Joe, S D D Roy
1Department of Physics, Nesamony Memorial Christian College, Marthandam 629 165, Tamil Nadu, India.
Abstract:
An absolute vibrational analysis has been attempted on the basis of experimental FTIR and NIR-FT Raman spectra with calculated vibrational wavenumbers and intensities of phenoxy acetic acids. The equilibrium geometry, bonding features and harmonic vibrational wavenumbers have been calculated with the help of B3LYP method with Dunning correlation consistent basis set aug-cc-pVTZ. The electronic structures of molecular fragments were described in terms of natural bond orbital analysis, which shows intermolecular O-H···O and intramolecular C-H···O hydrogen bonds. The electronic absorption spectra with different solvents have been investigated in combination with time-dependent density functional theory calculation. The pKa values of phenoxy acetic acids were compared.
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