Vibrations of the OHO hydrogen bond in t-butanol

Experimental INS (Inelastic Neutron Scattering) spectrum of t-butanol was compared with theoretical spectra of t-butanol monomer and OHO hydrogen bonded dimer calculated at B3LYP/6-31++G∗∗ level. Formation of the OHO hydrogen bond was reflected in shifting of the bands of the stretching and bending vibrations of OH group as well as arising of the bridge vibrations in the low frequency range. INS spectroscopy appeared to be an important tool to investigate the low frequency range of the vibrational spectrum where out-of-plane OH deformation bands and hydrogen bridge stretching and bending bands are located.