2231–4202  (Print)                
2249–9970  (Online)             
Peer Reviewed and Refereed Journal

JPAST is a Peer Reviewed & Refereed biannual multidisciplinary journal starting from July 2011. Articles are invited for Dec 23 issue.
Volume 5, Issue 2, Pages 38-45, July 2015

Study of Geometrical Parameters of Substituted Benjoquinones and Phenols by Density Functional Theory: A review

Vinita Garg

Department of Chemistry

D.N. (P.G.) College, Gulaothi, Bulandshahr, U.P., India.

Density functional theory is a quantum mechanical modeling method used to investigate the electronic structure of many body systems. In the present review different parameters of substituted benjoquinone compounds and phenol compounds are taken. FT-IR, FT- Raman spectra etc. of these compounds are recorded and the structural and spectroscopic data of these compounds in the ground state have been calculated by using Hatree- Fock and Density functional methods. On the basis of agreement between calculated and experimental results of the fundamental vibrational modes. I concluded that density functional theory gives good explanation.

Keyword: Density functional theory (DFT), FT- IR and FT-Raman spectra, Hatree Fock theory, Vibrational modes.

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