Abstract
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.
Original language | English |
---|---|
Pages (from-to) | 35-47 |
Journal | J. Mol. Struct. |
Volume | 356 |
Issue number | 1 |
DOIs | |
Publication status | Published - 1 Oct 1995 |