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.
