ISSN
2231–4202  (Print)                
2249–9970  (Online)             


JPAST is biannual multidisciplinary journal starting from July 2011. Articles are invited for July 20 issue.
Study of Geometrical Parameters of Substituted Benjoquinones and Phenols by Density Functional Theory: A review – Vinita Garg.

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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