Near infrared spectra (4000-10 500 cm(-1)) of phenol-OH and phenol-OD in carbon tetrachloride

The near infrared spectra (3800-10 500 cm(-1)) of phenol-OH and phenol-OD a re studied in carbon tetrachloride solution. The bandwidth of the nu (OH) a nd nu (OD) stretching vibrations increases with the vibrational quantum num ber in contrast to results obtained by nonresonant ionization spectroscopy (S.I. Ishiuchi et al., Chem. Phys. Lett. 283 (1998) 243). The bandwidth of the nu (CH) vibrations obtained by a deconvolution procedure also increases with the frequencies associated with the vibrational transitions. The anha rmonicity of the nu (CH) vibrations ranges between 51 and 72 cm-l. Numerous absorptions are observed in the near infrared spectra. These absorptions a re tentatively assigned to combinations involving the Fundamental transitio ns which have been recently calculated at different levels of theory (D. Mi chalska ct al., J. Phys. Chem. 100 (1996) 17786). The experimental, theoret ical and harmonic nu (OH) and nu (CN) frequencies are compared. (C) 2001 El sevier Science B.V. All rights reserved.