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
authors Yates, JR; Pham, TN; Pickard, CJ; Mauri, F; Amado, AM; Gil, AM; Brown, SP
nationality International
journal JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
keywords QUANTUM-CHEMICAL-CALCULATIONS; NUCLEAR-MAGNETIC-RESONANCE; THROUGH-BOND; CROSS-POLARIZATION; MOLECULAR TWEEZER; CRYSTAL-STRUCTURE; SHIFTS; DFT; ASSIGNMENT; C-13
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.
publisher AMER CHEMICAL SOC
issn 0002-7863
year published 2005
volume 127
issue 29
beginning page 10216
ending page 10220
digital object identifier (doi) 10.1021/ja051019a
web of science category Chemistry, Multidisciplinary
subject category Chemistry
unique article identifier WOS:000230700700037
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