A multinuclear NMR and quantum chemical study of solid trimethylammonium chloride

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DOIResolve DOI: http://doi.org/10.1139/v11-034
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TypeArticle
Journal titleCanadian Journal of Chemistry
Volume89
Issue9
Pages10361046; # of pages: 11
Subjectsolid-state nuclear magnetic resonance; hydrogen bonding; NMR
AbstractThe solid salt, trimethylammonium chloride (TMAC), is investigated by a combination of NMR spectroscopic techniques and quantum chemical calculations. Chemical shift and nuclear quadrupolar interaction parameters have been measured for 35Cl, 1H/2H, and 15N/14N. These parameters have also been calculated as a function of the hydrogen position in the N•••H•••Cl fragment. Overall, the measured parameters are consistent with a structure in which the hydrogen is completely transferred to the nitrogen (i.e., N–H•••Cl). The high hydrogen chemical shift (10.9 ppm by 2H CP/MAS) and relatively small deuterium quadrupolar coupling constant (127 kHz) indicate a moderately strong N–H•••Cl hydrogen bond. A pronounced deuterium isotope effect on the 35Cl quadrupolar coupling constant is observed.
Publication date
PublisherCanadian Science Publishing
LanguageEnglish
AffiliationNRC Steacie Institute for Molecular Sciences; National Research Council Canada
Peer reviewedYes
NPARC number19727320
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Record identifier4a9cb76c-3b4a-481b-8f41-7f3eede703c9
Record created2012-03-29
Record modified2016-05-09
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