An Investigation of Weak CH···O Hydrogen Bonds in Maltose Anomers by a Combination of Calculation and Experimental Solid-State NMR Spectroscopy. - Université Pierre et Marie Curie Accéder directement au contenu
Article Dans Une Revue Journal of the American Chemical Society Année : 2005

An Investigation of Weak CH···O Hydrogen Bonds in Maltose Anomers by a Combination of Calculation and Experimental Solid-State NMR Spectroscopy.

Résumé

Two-dimensional 1H-13C MAS-J-HMQC solid-state NMR spectra of the two anomeric forms of maltose at natural abundance are presented. The experimental 1H chemical shifts of the CH and CH2 protons are assigned using first-principles chemical shift calculations that employ a plane-wave pseudopotential approach. Further calculations show that the calculated change in the 1H chemical shift when comparing the full crystal and an isolated molecule is a quantitative measure of intermolecular C-H···O weak hydrogen bonding. Notably, a clear correlation between a large chemical shift change (up to 2 ppm) and both a short H···O distance (<2.7 Å) and a CHO bond angle greater than 130 is observed, thus showing that directionality is important in C-H···O hydrogen bonding.

Dates et versions

hal-00021549 , version 1 (22-03-2006)

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Citer

Jonathan R. Yates, Tran N. Pham, Chris J. Pickard, Francesco Mauri, Ana M. Amado, et al.. An Investigation of Weak CH···O Hydrogen Bonds in Maltose Anomers by a Combination of Calculation and Experimental Solid-State NMR Spectroscopy.. Journal of the American Chemical Society, 2005, 127, pp.10216-10220. ⟨10.1021/ja051019a⟩. ⟨hal-00021549⟩
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