Vibrational spectra and potential energy distributions for 4,5-dichloro-3-hydroxypyridazine by density functional theory and normal coordinate calculations |
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Authors: | Krishnakumar V Ramasamy R |
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Institution: | Department of Physics, Nehru Memorial College, Puthanampatti 621007, Tiruchirappalli, India. vkrishna_kumar@yahoo.com |
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Abstract: | 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. |
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