Molecular structure, vibrational spectral assignments, HOMO–LUMO, MESP, Mulliken analysis and thermodynamic properties of 2,6-xylenol and 2,5-dimethyl cyclohexanol based on DFT calculation-Reference-Cited by-同舟云学术

Molecular structure, vibrational spectral assignments, HOMO–LUMO, MESP, Mulliken analysis and thermodynamic properties of 2,6-xylenol and 2,5-dimethyl cyclohexanol based on DFT calculation

Published:2015-02 Issue: Volume:137 Page:490-502
ISSN:1386-1425
Container-title:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
language:en
Short-container-title:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Author:

Arivazhagan M.,Senthil kumar J.

Publisher

Elsevier BV

Subject

Spectroscopy,Instrumentation,Atomic and Molecular Physics, and Optics,Analytical Chemistry

Reference36 articles.

1. The vibrational spectra of phenol and phenol-OD

2. The vibrational spectrum and torsion of phenol

3. FT-Raman and FT-IR spectra, vibrational assignments and density functional studies of 5-bromo-2-nitropyridine

4. Calculation of the energy of activation in the electron transfer reaction not involving the bond rupture at the electrode

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