Raman spectra of gases: 24—Phenol

Abstract

The medium resolution Raman spectrum of gaseous phenol has been recorded between 4000 and 50 Em-' using the 5145 A line of an argon laser. A number of a' bands have been observed which correspond to previously assigned normal modes, but lines at 1388 and 1285 cm-', which are not normally observed in the infrared spectrum of the gas, have been assigned as fundamentals. In addition, a strong Raman band at 1007 cm-I is probably an overtone of an out-of-plane vibration at 503 cm-' in resonance with a nearby a' fundamental. Two bands at 824 and 810 cm-' were both found to belong to the symmetric a' species. Previous assignments have dealt with these two bands as having different symmetries. A reassignment of some of the fundamentals of phenol may be necessary to account for these Raman observations.

Voronoi dipole moments for the simulation of bulk phase vibrational spectra

“…When the Raman spectra are considered, the Wannier localization problem occurs again: no meaningful Raman spectrum can be created using the Wannier function scheme for the same reason as for benzene. In contrast, Voronoi dipole moments provide a reasonable spectrum that agrees very well with the experiment 68,73,74 below 3000 cm −1 . A clear deficiency is only the overestimation of the O-H and C-H stretching vibrations above 3000 cm −1 .…”

High resolution UV spectroscopy of phenol and the hydrogen bonded phenol-water cluster

“…[3][4][5] The complete substitution structure has been determined by Larsen. 6 A vibrational analysis of phenol was performed by Bist et al [7][8][9] using IR and UV-VIS spectroscopy, and by Wilson et al 10 using Raman spectroscopy. The former authors applied the Longuet-Higgins concept of molecular symmetry groups 11 to the phenol molecule.…”

Spectral and energy characteristics of dioxybenzenes

“…In [2,3], the geometric parameters of the structure of the phenol molecule are determined experimentally, and in [4][5][6][7] their optimization by the ab initio method is carried out. A series of works have been devoted to the study of the vibrational spectra of phenol and its isotopically substituted analogs [8][9][10][11][12][13][14][15]. Mainly its gas phase was studied experimentally [8,[10][11][12][13][14], and only in [9] were the IR spectra of solutions and also of phenol in a crystalline state analyzed.…”

“…A series of works have been devoted to the study of the vibrational spectra of phenol and its isotopically substituted analogs [8][9][10][11][12][13][14][15]. Mainly its gas phase was studied experimentally [8,[10][11][12][13][14], and only in [9] were the IR spectra of solutions and also of phenol in a crystalline state analyzed. A similar picture is also observed in relation to the theory of the problem.…”