Empirical force field (MM2 and MM3) calculations for peracetylated 1-deoxy-1-nitroheptitols and peracetylated 2-deoxyaldooctoses suggest that theoretical conformational analysis may be unreliable

D. Velasco, C. Jaime, X. Sánchez-Ruiz

Research output: Contribution to journalArticleResearchpeer-review

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 languageEnglish
Pages (from-to)35-47
JournalJ. Mol. Struct.
Volume356
Issue number1
DOIs
Publication statusPublished - 1 Oct 1995

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