The conformational analysis of all sixteen possible diastereomeric configurations of peracetylated 2-deoxyaldooctoses and peracetylated 1-deoxy-1-nitroheptitols was undertaken. Molecular mechanics calculations were used to compute the geometries and energies of the compounds. Proton-proton vicinal coupling constants were also estimated from molecular mechanics results after applying a generalized Karplus equation. Comparison with the available experimental data confirms the global correctness of the calculations. A comparative study of MM2 and MM3 force fields for these compounds is presented. © 1995.
|Journal||J. Mol. Struct.|
|Publication status||Published - 1 Oct 1995|