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

被引：10

作者：

Mogelhoj, Andreas ^{[2
]}

Aidas, Kestutis ^{[2
]}

Mikkelsen, Kurt V. ^{[2
]}

Kongsted, Jacob ^{[1
]}

机构：

[1] Lund Univ, Ctr Chem, Dept Theoret Chem, S-22100 Lund, Sweden

[2] Univ Copenhagen, HC Orsted Inst, Dept Chem, DK-2100 Copenhagen O, Denmark

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 460卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2008.06.004

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：129 / 136

页数：8

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