High-field nuclear magnetic resonance and molecular dynamics investigations of alditol conformations in aqueous and non-aqueous solvents

Autor:	J. Raul Grigera, Robert L. Kay, Sae Ying, Felix Franks, Josef Dadok
Rok vydání:	1991
Předmět:	Solvent Molecular dynamics Nuclear magnetic resonance Aqueous solution Karplus equation Chemistry Computational chemistry Proton NMR Molecule Physical and Theoretical Chemistry J-coupling Conformational isomerism
Zdroj:	Journal of the Chemical Society, Faraday Transactions. 87:579
ISSN:	1364-5455 0956-5000
DOI:	10.1039/ft9918700579
Popis:	3 J coupling constants for five 2H-exchanged alditols in D2O and [2H5]pyridine have been determined at 25 °C after refinement of the fully resolved 1H NMR spectra obtained at 620 MHz. Concurrently, molecular dynamics simulations have been performed of two of the molecules (mannitol and glucitol) in SPC/E water and in an argon-like solvent, by means of which the torsional angles and their flexibilities have been determined and compared to those derived from an analysis of the 3J values with the aid of the Karplus equation. The results are interpreted in terms of different populations of rotamers which are sensitive to stereochemical detail and to the solvent medium. Although there is a reasonable level of agreement between the NMR-based and simulation results, some discrepancies remain and are discussed.
Databáze:	OpenAIRE
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