Skip to main content

Lund University Publications

LUND UNIVERSITY LIBRARIES

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.
Please use this url to cite or link to this publication:
author
; ; and
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:84961974081
ISSN
0009-2614
DOI
10.1016/j.cplett.2008.06.004
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
67150868-32a1-493c-815f-e01ddbb9bf86 (old id 1255117)
date added to LUP
2016-04-01 14:17:19
date last changed
2023-01-04 03:46:11
@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}},
  doi          = {{10.1016/j.cplett.2008.06.004}},
  volume       = {{460}},
  year         = {{2008}},
}