Deuterium-induced isotope effects on the 13C chemical shifts of α-D-glucose pentaacetate

Deuterium-induced isotope effects on the 13C chemical shifts of α-D-glucose pentaacetate

Copyright © 2013 John Wiley & Sons, Ltd.

Bibliographische Detailangaben
Veröffentlicht in:Magnetic resonance in chemistry : MRC. - 1985. - 51(2013), 3 vom: 07. März, Seite 136-42
1. Verfasser: Pérez-Hernández, Nury (VerfasserIn)
Weitere Verfasser: Álvarez-Cisneros, Celina, Cerda-García-Rojas, Carlos M, Morales-Ríos, Martha S, Joseph-Nathan, Pedro
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2013
Zugriff auf das übergeordnete Werk:Magnetic resonance in chemistry : MRC
Schlagworte:Journal Article Research Support, Non-U.S. Gov't Carbon Isotopes glucose pentaacetate 3040885R4N Hydrogen 7YNJ3PO35Z Deuterium AR09D82C7G Glucose IY9XDZ35W2
Beschreibung
Zusammenfassung:Copyright © 2013 John Wiley & Sons, Ltd.
1,2,3,4,6-Penta-O-acetyl-α-D-glucopyranose and the corresponding [1-(2)H], [2-(2)H], [3-(2)H], [4-(2)H], [5-(2)H], and [6,6-(2)H(2)]-labeled compounds were prepared for measuring deuterium/hydrogen-induced effects on (13)C chemical shift (n)Δ (DHIECS) values. A conformational analysis of the nondeuterated compound was achieved using density functional theory (DFT) molecular models that allowed calculation of several structural properties as well as Boltzmann-averaged (13)C NMR chemical shifts by using the gauge-including atomic orbital method. It was found that the DFT-calculated C-H bond lengths correlate with (1)Δ DHIECS
Beschreibung:Date Completed 20.01.2014
Date Revised 16.11.2017
published: Print-Electronic
Citation Status MEDLINE
ISSN:1097-458X
DOI:10.1002/mrc.3918