Two-dimensional H-1-C-13 MAS-J-HMQC solid-state NMR spectra of the two anomeric forms of maltose at natural abundance are presented. The experimental H-1 chemical shifts of the CH and CH2 protons are assigned using first-principles chemical shift calculations that employ a plane-wave pseudo-potential 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-(HO)-O-... weak hydrogen bonding. Notably, a clear correlation between a large chemical shift change (up to 2 ppm) and both a short (HO)-O-... distance (< 2.7 angstrom) and a CHO bond angle greater than 1301 is observed, thus showing that directionality is important in C-(HO)-O-... hydrogen bonding.

An investigation of weak CH center dot center dot center dot O hydrogen bonds in maltose anomers by a combination of calculation and experimental solid-state NMR spectroscopy / Yates, Jr; Pham, Tn; Pickard, Cj; Mauri, F; Amado, Am; Gil, Am; Brown, Sp. - In: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. - ISSN 0002-7863. - 127:29(2005), pp. 10216-10220. [10.1021/ja051019a]

An investigation of weak CH center dot center dot center dot O hydrogen bonds in maltose anomers by a combination of calculation and experimental solid-state NMR spectroscopy

Mauri, F;
2005

Abstract

Two-dimensional H-1-C-13 MAS-J-HMQC solid-state NMR spectra of the two anomeric forms of maltose at natural abundance are presented. The experimental H-1 chemical shifts of the CH and CH2 protons are assigned using first-principles chemical shift calculations that employ a plane-wave pseudo-potential 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-(HO)-O-... weak hydrogen bonding. Notably, a clear correlation between a large chemical shift change (up to 2 ppm) and both a short (HO)-O-... distance (< 2.7 angstrom) and a CHO bond angle greater than 1301 is observed, thus showing that directionality is important in C-(HO)-O-... hydrogen bonding.
2005
fisica
01 Pubblicazione su rivista::01a Articolo in rivista
An investigation of weak CH center dot center dot center dot O hydrogen bonds in maltose anomers by a combination of calculation and experimental solid-state NMR spectroscopy / Yates, Jr; Pham, Tn; Pickard, Cj; Mauri, F; Amado, Am; Gil, Am; Brown, Sp. - In: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. - ISSN 0002-7863. - 127:29(2005), pp. 10216-10220. [10.1021/ja051019a]
File allegati a questo prodotto
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1337084
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 186
  • ???jsp.display-item.citation.isi??? 180
social impact