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
|