Vibrational Spectral Analysis (Ft-Ir And Ft-Raman) Andnlo, Homo Lumo And Mep Analysis Of 4, 4 Isopropylidenebis 2,6 Dichlorophenol

S. Saravanan¹ , G. Kanagan² , G.Satheeshkumar ³ , S.Pari ⁴ , R. Sambasivam⁵

Section:Research Paper, Product Type: Isroset-Journal
Vol.7 , Issue.3 , pp.94-108, Jun-2019

CrossRef-DOI:   https://doi.org/10.26438/ijsrpas/v7i3.94108

Online published on Jun 30, 2019

Copyright © S. Saravanan, G. Kanagan, G.Satheeshkumar, S.Pari , R. Sambasivam . This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
 

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Abstract :
The experimental and theoretical study on the structures and vibrations of 4,4-ISOPROPYLIDENE BIS 2,6-DICHLOROPHENOL (abbreviated as 4IBD) are presented. The FT-IR and FT-Raman spectra of the title compound have been recorded in the region 4000−400 cm-1 and 3500−100 cm-1 respectively. The molecular structures, vibrational wavenumbers, infrared intensities and Raman activities were calculated using DFT (B3LYP) method with 6-31+G (d) basis set. The most stable conformer of 4IBD) is identified from the computational results. HOMO and LUMO energies were determined by time-dependent TD-DFT approach. Molecular electrostatic potential map also analysis by this present compound, respectively.

Key-Words / Index Term :
4, 4-ISOPROPYLIDENE BIS 2,6-DICHLOROPHENOL, Mulliken analysis, FT-IR,FT-Raman, HOMO and LUMO,extra

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