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High-Resolution Solid-State2H NMR Spectroscopy of Polymorphs of Glycine
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Aliev, Abil E., Mann, Sam E., Rahman, Aisha S., McMillan, Paul F., Corà, Furio, Iuga, Dinu, Hughes, Colan E. and Harris, Kenneth D. M. (2011) High-Resolution Solid-State2H NMR Spectroscopy of Polymorphs of Glycine. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol.115 (No.44). pp. 12201-12211. doi:10.1021/jp207592u ISSN 1089-5639.
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Official URL: http://dx.doi.org/10.1021/jp207592u
Abstract
High-resolution solid-state (2)H MAS NMR studies of the alpha and gamma polymorphs of fully deuterated glycine (glycine-d(5)) are reported. Analysis of spinning sideband patterns is used to determine the (2)H quadrupole interaction parameters, and is shown to yield good agreement with the corresponding parameters determined from single-crystal (2)H NMR measurements (the maximum deviation in quadrupole coupling constants determined from these two approaches is only 1%). From analysis of simulated (2)H MAS NMR sideband patterns as a function of reorientational jump frequency (kappa) for the -N(+)D(3) group in glycine-d(5), the experimentally observed differences in the (2)H MAS NMR spectrum for the -N(+)D(3) deutrons in the alpha and gamma polymorphs is attributed to differences in the rate of reorientation of the -N(+)D(3) group. These simulations show severe broadening of the (2)H MAS NMR signal in the intermediate motion regime, suggesting that deuterons undergoing reorientational motions at rates in the range kappa approximate to 10(4)-10(6) s(-1) are likely to be undetectable in (2)H MAS NMR measurements for materials with natural isotopic abundances. The (1)H NMR chemical shifts for the alpha and gamma polymorphs of glycine have been determined from the (2)H MAS NMR results, taking into account the known second-order shift. Further quantum mechanical calculations of (2)H quadrupole interaction parameters and (1)H chemical shifts reveal the structural dependence of these parameters in the two polymorphs and suggest that the existence of two short intermolecular C-H center dot center dot center dot O contacts for one of the H atoms of the >CH(2) group in the alpha polymorph have a significant influence on the (2)H quadrupole coupling and (1)H chemical shift for this site.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QC Physics | ||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||
Journal or Publication Title: | Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory | ||||
Publisher: | American Chemical Society | ||||
ISSN: | 1089-5639 | ||||
Official Date: | 2011 | ||||
Dates: |
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Volume: | Vol.115 | ||||
Number: | No.44 | ||||
Number of Pages: | 11 | ||||
Page Range: | pp. 12201-12211 | ||||
DOI: | 10.1021/jp207592u | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access |
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