F. Tristram et al., THE STRUCTURES AND VIBRATIONAL FREQUENCIES OF A SERIES OF ALIPHATIC-ALCOHOLS AS OBTAINED USING THE SPECTROSCOPIC POTENTIAL SPASIBA, Journal of molecular structure, 378(3), 1996, pp. 249-256
The SPASIBA potential energy function has been extended to include alc
ohols, in order to investigate biomolecules related to saccharides. Th
e parameters of the potential energy surface were derived by minimizin
g the average error between observed and calculated structures, confor
mational energy differences, vibrational frequencies and the predicted
quantities for a series of alcohols including some deuterated derivat
ives when available. For several molecules, the dipole moment was also
calculated and compared with the experimental data or ab initio value
s. A set of 28 independent force constants was found to be sufficient
to describe correctly the structures, potential energy surfaces and vi
brational frequencies. The average error between the predicted and the
observed frequencies was about 15 cm(-1).