A. Pawlukojc et al., Inelastic neutron scattering (INS) studies on low frequency vibrations of 1,4-benzoquinone, CHEM P LETT, 346(1-2), 2001, pp. 112-116
Inelastic neutron scattering (INS) infrared (IR) and Raman (R) spectra in t
he region below 1700 cm(-1) of solid 1,4-benzoquinone (p-BQ) are compared w
ith calculated frequencies and intensities for the gas phase. In the case o
f INS spectra a very good agreement is found when the frequency scaling fac
tor markedly higher than unity (1.05) is assumed. This is most probably due
to the fact that in the solid state all hydrogen and oxygen atoms are invo
lved in the C-H . . .O hydrogen bond formation. The internal dynamics of p-
BQ molecules reflected in the low frequency region is to a marked extent af
fected by these interactions. The environment effect is best reflected in t
he INS spectra recorded at 22 K. The. complementarity of INS, IR and R spec
tra, appearance of overtones and summation modes and overlapping of closely
located bands are discussed. (C) 2001 Elsevier Science B.V. All rights res
erved.