Optimized Molecular Geometries, Internal Coordinates, Vibrational Analysis, Thermodynamic Properties, First Hyperpolarizability and HOMO–LUMO Analysis of Duroquinone Using Density Functional Theory and Hartree–Fock Method

The FTIR and FT-Raman spectra of Duroquinone have been recorded in the regions 4000–400 and 3500–50 cm –1 respectively. Using the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound has been carried out. The optimum molecular geome...

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Bibliographic Details
Published in:Russian journal of physical chemistry. B 2021-08, Vol.15 (Suppl 1), p.S22-S31
Main Authors: Sarvendra Kumar, Surbhi, Yadav, M. K.
Format: Article
Language:English
Subjects:
Charge transfer
Chemistry
Chemistry and Materials Science
Density functional theory
Infrared spectra
Mathematical analysis
Molecular orbitals
Physical Chemistry
Quantum Chemistry
Raman spectra
Spectroscopy
Structure of Chemical Compounds
Thermodynamic properties
Vibrational spectra
Wavelengths
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Summary:The FTIR and FT-Raman spectra of Duroquinone have been recorded in the regions 4000–400 and 3500–50 cm –1 respectively. Using the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound has been carried out. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, were calculated by the density functional theory (DFT/B3LYP) method with 6-311++G( d , p ) basis set. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. A detailed interpretation of the infrared and Raman spectra of Duroquinone is also reported. The thermodynamic parameters and first hyperpolarizability are calculated using DFT method. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule.
ISSN:1990-7931
1990-7923
DOI:10.1134/S1990793121090116