Vibrational analysis of substituted phenols: part I. Vibrational spectra, normal coordinate analysis and transferability of force constants of some formyl-, methoxy-, formylmethoxy-, methyl- and halogeno-phenols.
The Raman (including FT-Raman) and Fourier transform infrared (FTIR) spectra of 1,3-dihydroxybenzene, 1,4-dihydroxybenzene, 2-hydroxybenzaldehyde, 2-hydroxy-3-methoxybenzaldehyde, 4-hydroxy-3-methoxybenzaldehyde, 1,2-dihydroxy-3-methoxybenzene, 2,5-dihydroxytoluene, 2,6-dihydroxytoluene, pentachlorophenol and pentabromophenol were measured. Raman polarisation measurements were made wherever possible. A normal coordinate treatment was carried out for both the in-plane and out-of-plane vibrations of these molecules using a 123-parameter-modified valence force field. An overlay least-squares technique was employed to refine the force constants using 347 frequencies of 10 molecules. The reliability of these force constants was tested by making a zero-order calculation for 10 related molecules. Unambiguous vibrational assignments of all the fundamentals were made using the potential energy distributions and eigenvectors.
Venkata Ramana Rao
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Department of Physics, Kakatiya University, Vidyaranyapuri, Warangal 506 009, India.
Ramana Rao
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D005583:Fourier Analysis; D006219:Halogens / Q000737:chemistry; D009596:Nitrophenols / Q000737:chemistry; D010636:Phenols / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman
D006219:Halogens; D009596:Nitrophenols; D010636:Phenols