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Solvent effects on the nitrogen NMR shielding and nuclear quadrupole coupling constants in 1-methyltriazoles

Mogelhoj, Andreas; Aidas, Kestutis; Mikkelsen, Kurt V. and Kongsted, Jacob LU (2008) In Chemical Physics Letters 460(1-3). p.129-136
Abstract
In this Letter, we use a discrete polarizable solvation model for a systematic analysis of the solvent effects on the nitrogen NMR shielding and nuclear quadrupole coupling constants in a series of 1-methyltriazoles. Fairly accurate predictions are found for the solvent shifts of the nitrogen NMR shielding constants. The analysis of the relative half-height widths of the resonance signal predicted in either vacuum or aqueous solution implies that the spin relaxation time for the pyridine- and pyrrole-type nitrogen atoms possess similar magnitudes in vacuum whereas they are different in aqueous solution. (C) 2008 Elsevier B.V. All rights reserved.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Chemical Physics Letters
volume
460
issue
1-3
pages
129 - 136
publisher
Elsevier
external identifiers
  • wos:000257596300027
  • scopus:46849098033
ISSN
0009-2614
DOI
10.1016/j.cplett.2008.06.004
language
English
LU publication?
yes
id
67150868-32a1-493c-815f-e01ddbb9bf86 (old id 1255117)
date added to LUP
2008-10-17 13:35:48
date last changed
2016-04-16 00:39:48
@article{67150868-32a1-493c-815f-e01ddbb9bf86,
  abstract     = {In this Letter, we use a discrete polarizable solvation model for a systematic analysis of the solvent effects on the nitrogen NMR shielding and nuclear quadrupole coupling constants in a series of 1-methyltriazoles. Fairly accurate predictions are found for the solvent shifts of the nitrogen NMR shielding constants. The analysis of the relative half-height widths of the resonance signal predicted in either vacuum or aqueous solution implies that the spin relaxation time for the pyridine- and pyrrole-type nitrogen atoms possess similar magnitudes in vacuum whereas they are different in aqueous solution. (C) 2008 Elsevier B.V. All rights reserved.},
  author       = {Mogelhoj, Andreas and Aidas, Kestutis and Mikkelsen, Kurt V. and Kongsted, Jacob},
  issn         = {0009-2614},
  language     = {eng},
  number       = {1-3},
  pages        = {129--136},
  publisher    = {Elsevier},
  series       = {Chemical Physics Letters},
  title        = {Solvent effects on the nitrogen NMR shielding and nuclear quadrupole coupling constants in 1-methyltriazoles},
  url          = {http://dx.doi.org/10.1016/j.cplett.2008.06.004},
  volume       = {460},
  year         = {2008},
}