Spectroscopic Studies and Normal Coordinate Analysis of 2,5-Dichloro Phenyl Isocyanate

Author Reg. ID: TIJER_100166

Published Paper Id: TIJER1412001

Published In: Volume 1 Issue 12, December-2014

Abstract: The FTIR and FT-Raman spectra of 2,5-Dichloro Phenyl Isocyanate (DCPIC) have been recorded in the region 4000–400 and 4000–100 cm−1, respectively. The structural analysis, optimized geometry, frequency and intensity of the vibrational bands of DCPIC were obtained by the density functional theory (DFT) with complete relaxation in the potential energy surface using ab initio (HF/3-21+G) and DFT (B3LYP/3-21+G) methods. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FTIR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. Calculations of molecular orbital geometry show that the visible absorption maxima of these molecules correspond to the electron transition between frontier orbitals such as translation from HOMO to LUMO. As can be seen from theoretical UV–Vis spectra, the energies of important MO’s and the λmax of the compound were also determined from TD-DFT method. The strong band system falling on the higher wavelength side with maximum at 203.53 for 2,5-Dichloro Phenyl Isocyanate and it is attributed to the most prominent π-π* transitions.

Keywords: FTIR, FT-Raman, Dichloro Phenyl Isocyanate, ab initio, DFT and UV–Vis spectra.

Downloads: 000568

Page No: 1-12

Country: COIMBATORE, Tamilnadu, India

Research Area: Science and Technology

Published Paper URL: https://tijer.org/TIJER/viewpaperforall?paper=TIJER1412001

Published Paper PDF: https://tijer.org/TIJER/papers/TIJER1412001

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