The Structures and Vibrational Frequencies of a Series of Linear Ethers, Alcohols and Acetals using the Spectroscopic Potential Spasiba

The vibrational spectroscopic SPASIBA force field [1] is actually under development in our laboratory. The potential energy function of SPASIBA is hybrid of the AMBER [2] and Urey-Bradley-Shimanouchi [3] potentials. The most important difference between the SPASIBA and the typical molecular mechanics force fields resides in the representation of the bond-lenghts and bond-angles. More information about the analytic form of potential energy function SPASIBA is given elsewhere [1]. Its greatest merit is its ability to reproduce at the same time the structures, conformational energies and vibrational frequencies at the minimum energy conformation [1] Moreover, molecular dynamics (MD) simulations with SPASIBA suggest that the 1–3 geminal Urey-Bradley potential and the 1–4 vicinal interaction potential permit the molecule to sample more of the conformational space on a time scale of Ins. This force field has been extended to several classes of functionalized molecules, namely, the peptides, the alkanes, carboxylic acids, alkenes, alkylphosphates. Actually, the extension is continued to linear ethers, alcohols and acetals in order to study some compounds with biological interest like saccharides.