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. (C) 2002 Elsevier Science B.V. All rights reserved.