The structures and vibrational frequencies of a series of aliphatic alcohols as obtained using the spectroscopic potential SPASIBA

Abstract

The SPASIBA potential energy function has been extended to include alcohols, in order to investigate biomolecules related to saccharides. The parameters of the potential energy surface were derived by minimizing the average error between observed and calculated structures, conformational energy differences, vibrational frequencies and the predicted quantities for a series of alcohols including some deuterated derivatives when available. For several molecules, the dipole moment was also calculated and compared with the experimental data or ab initio values. A set of 28 independent force constants was found to be sufficient to describe correctly the structures, potential energy surfaces and vibrational frequencies. The average error between the predicted and the observed frequencies was about 15 cm −1.