DFT studies, vibrational spectra and conformational stability of 4-hydroxy-3-methylacetophenone and 4-hydroxy-3-methoxyacetophenone.
The FT-IR and FT-Raman spectra of 4-hydroxy-3-methylacetophenone (HMA) and 4-hydroxy-3-methoxyacetophenone (HMOA) have been recorded. The total energy calculations of HMA and HMOA were tried for various possible conformers. The spectra were interpreted with the aid of normal coordinate analysis based on density functional theory (DFT) using standard B3LYP/6-31G* and B3LYP/6-311+G** methods and basis sets combinations for the most optimized geometries. Normal coordinate calculations were performed with the DFT force field corrected by a recommended set of scaling factors yielding fairly good agreement between observed and calculated frequencies. On the basis of the comparison between calculated and experimental results, assignments of fundamental modes were examined.
Krishnakumar
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Department of Physics, Nehru Memorial College, Puthanampatti, Tiruchirappalli 621007, India. vkrishna_kumar@yahoo.com
Balachandran
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D000098:Acetophenones / Q000737:chemistry*; D008968:Molecular Conformation; D015394:Molecular Structure; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
C504550:4-hydroxy-3-methylacetophenone; D000098:Acetophenones; C056165:acetovanillone