Vibrational spectra and potential energy distributions for 4,5-dichloro-3-hydroxypyridazine by density functional theory and normal coordinate calculations.
The solid phase FT-IR and FT-Raman spectra of 4,5-dichloro-3-hydroxypyridazine have been recorded in the regions 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The spectra were interpreted with the aid of normal coordinate analysis following a full structure optimization and force field calculations based on the density functional theory (DFT) using the standard B3LYP/6-31G* and B3LYP/6-311+G** method and basis set combinations. The DFT force field transformed to natural internal coordinates was corrected by a well-established set of scale factors that were found to be transferable to the title compound. The IR and Raman spectra were predicted theoretically and compared with the experimental spectra.
Krishnakumar
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V
Department of Physics, Nehru Memorial College, Puthanampatti 621007, Tiruchirappalli, India. vkrishna_kumar@yahoo.com
Ramasamy
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R
D002244:Carbon / Q000737:chemistry; D002712:Chlorides / Q000737:chemistry; D006859:Hydrogen / Q000737:chemistry; D015394:Molecular Structure; D009584:Nitrogen / Q000737:chemistry; D010100:Oxygen / Q000737:chemistry; D011724:Pyridazines / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
C504551:4,5-dichloro-3-hydroxypyridazine; D002712:Chlorides; D011724:Pyridazines; C062482:pyridazine; D002244:Carbon; D006859:Hydrogen; D009584:Nitrogen; D010100:Oxygen