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001-es BibID:BIBFORM004144
Első szerző:Kövér Katalin, E. (vegyész)
Cím:Combined NMR Three-Bond Scalar Coupling Measurements and QM Calculations to Calculate OH-Rotamer Equilibrium of Polyalcohols / Katalin E. Kövér, Tamás Beke, András Lipták, András Perczel
Dátum:2008
Megjegyzések:A combined but independently applied NMR and QM procedure has been used to investigate the conformational properties of the exchangeable hydroxyl protons of polyalcohols. In this study, to demonstrate the applicability of such a strategy, we investigated a simple monosaccharide, i.e. alpha- and beta-anomers of a D-glucopyranoside derivative. The redundant set of experimental vicinal homonuclear and heteronuclear scalar couplings involving the OH-protons obtained for both anomers of our model compound were simultaneously analyzed to yield the preferred OH-rotamer populations and moreover to parametrize a new Karplus-type equation for 3JC(i-1)OH(i) coupling. The populations of the lowest energy conformers and the conformational-averaged coupling constants were independently calculated using the QM approach in both vacuum and chloroform. The similarity of the estimated rotamer populations obtained by two very different techniques and the similarity of the experimental and calculated coupling constants suggest that these approaches can be used in conjunction and in a fully integrated way to determine a more accurate atomic level description of molecular conformers.
Tárgyszavak:Természettudományok Kémiai tudományok idegen nyelvű folyóiratközlemény külföldi lapban
NMR
ab initio
DFT
alcohols
saccharides
conformation
Megjelenés:Journal of Computational Chemistry. - 30 : 4 (2008), p. 540-550. -
További szerzők:Beke Tamás Perczel András Lipták András (1935-2012) (vegyész)
Internet cím:DOI
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