prof Dr Mohan, Sr. Prof and Dean _ Research - Sriramulu
Prof. Dr. S. Mohan, M.Sc, Ph.D, D.Sc, Dip.in German, Dip. In HRD, DBA,DBM, F.Inst.P, FICS, FLSS, FABMS, FNESA, Former Vice-Chancellor, PRIST University, Thanjavur, Former Director, R and D, PRIST University, Thanjavur Former Senior Professor of Materials Science, Pondicherry University, Asian Institute of Medicine, Science and Technology University, Malaysia, Hawassa University, Ethiopia, Dean- Research, Vel Tech Univrsity, Avadi, Chennai 600 062, India Honorary Advisor, Honorary Board of Global Advisors of CIA Commission Dean- ResearchEmeritus Professor - Vel Tech UniversityAvadiChennai 600062
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1,2- or 2,3-epoxy compounds are widely used to a considerable extent in the textile, plastics,
pharmaceutical, cosmetics, detergent and photochemical industries. The FTIR and FT-Raman spectra of
(1,2-epoxyethyl)benzene and (1,2-epoxy-2-phenyl)propane are recorded in the regions 4000–400 cm1
and 4000–100 cm1, respectively. The observed fundamentals are assigned to different normal modes
of vibration. The structure of the compound has been optimised with B3LYP method using 6-311++G**
and cc-pVTZ basis sets. The IR and Raman intensities are determined. The total electron density and
molecular electrostatic potential surfaces of the molecule are constructed by using B3LYP/6-
311++G(d,p) method to display electrostatic potential (electron + nuclei) distribution. The electronic
properties HOMO and LUMO energies were measured. Natural bond orbital analysis of the compounds
has been performed to indicate the presence of intramolecular charge transfer. The 1H and 13C NMR
chemical shifts of the molecules have been analysed.
1,2- or 2,3-epoxy compounds are widely used to a considerable extent in the textile, plastics,
pharmaceutical, cosmetics, detergent and photochemical industries. The FTIR and FT-Raman spectra of
(1,2-epoxyethyl)benzene and (1,2-epoxy-2-phenyl)propane are recorded in the regions 4000–400 cm1
and 4000–100 cm1, respectively. The observed fundamentals are assigned to different normal modes
of vibration. The structure of the compound has been optimised with B3LYP method using 6-311++G**
and cc-pVTZ basis sets. The IR and Raman intensities are determined. The total electron density and
molecular electrostatic potential surfaces of the molecule are constructed by using B3LYP/6-
311++G(d,p) method to display electrostatic potential (electron + nuclei) distribution. The electronic
properties HOMO and LUMO energies were measured. Natural bond orbital analysis of the compounds
has been performed to indicate the presence of intramolecular charge transfer. The 1H and 13C NMR
chemical shifts of the molecules have been analysed.