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

doi:10.1016/0022-2860(95)08914-H

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

Department of Chemistry

Research output: Contribution to journal › Article › Research › peer-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 language	English
Pages (from-to)	35-47
Journal	J. Mol. Struct.
Volume	356
Issue number	1
DOIs	https://doi.org/10.1016/0022-2860(95)08914-H
Publication status	Published - 1 Oct 1995

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title = "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",

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. {\textcopyright} 1995.",

author = "D. Velasco and C. Jaime and X. S{\'a}nchez-Ruiz",

year = "1995",

month = oct,

day = "1",

doi = "10.1016/0022-2860(95)08914-H",

language = "English",

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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. / Velasco, D.; Jaime, C.; Sánchez-Ruiz, X.

In: J. Mol. Struct., Vol. 356, No. 1, 01.10.1995, p. 35-47.

Research output: Contribution to journal › Article › Research › peer-review

TY - JOUR

T1 - 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

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AU - Sánchez-Ruiz, X.

PY - 1995/10/1

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AB - 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.

U2 - 10.1016/0022-2860(95)08914-H

DO - 10.1016/0022-2860(95)08914-H

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