The Library
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
Tools
UNSPECIFIED (2005) 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. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 127 (29). pp. 10216-10220. doi:10.1021/ja051019a ISSN 0002-7863.
Research output not available from this repository.
Request-a-Copy directly from author or use local Library Get it For Me service.
Official URL: http://dx.doi.org/10.1021/ja051019a
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.
Item Type: | Journal Article | ||||
---|---|---|---|---|---|
Subjects: | Q Science > QD Chemistry | ||||
Journal or Publication Title: | JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | ||||
Publisher: | AMER CHEMICAL SOC | ||||
ISSN: | 0002-7863 | ||||
Official Date: | 27 July 2005 | ||||
Dates: |
|
||||
Volume: | 127 | ||||
Number: | 29 | ||||
Number of Pages: | 5 | ||||
Page Range: | pp. 10216-10220 | ||||
DOI: | 10.1021/ja051019a | ||||
Publication Status: | Published |
Data sourced from Thomson Reuters' Web of Knowledge
Request changes or add full text files to a record
Repository staff actions (login required)
View Item |