IJCRRI Journ Cur Res ReInternational Journal of Current Research and ReviewI Journ Cur Res Re2231-21960975-5241Radiance Research Academy2578http://dx.doi.org/10.31782/IJCRR.2018.9498General SciencesVibrational and Spectroscopic Analysis on 2,3-Dimercapto-1- Propanol by HF and DFT Calculations RajalakshmiK.KalaiarasiG.1411201810219498This article is copyright of Popeye Publishing, 20092009This is an open-access article distributed under the terms of the Creative Commons Attribution (CC BY 4.0) Licence. You may share and adapt the material, but must give appropriate credit to the source, provide a link to the licence, and indicate if changes were made.

A combined experimental and theoretical study on molecular and vibrational structure of 2,3-Dimercapto-1-propanol have been undertaken in the present work. The FTIR Spectrum and FT-Raman spectrum of the molecule have been recorded in the region of 4000-400 cm-1 and 4000-100 cm-1. The optimized geometry, frequency and intensity of the vibrational bands of the molecule were obtained at HF and DFT (B3LYP) levels using 6-31G (d,p) basis set. A Complete vibrational assignments for the theoretical harmonic frequency were made and compared with the experimental frequencies recorded. HOMO-LUMO study confirms the charge transfer within the molecule. Mulliken population analysis and thermodynamic properties of the molecule were tabulated.

2 3-Dimercapto-1-propanol FT-IR FT- Raman DFT