15N-15N spin-spin coupling constants through intermolecular hydrogen bonds in the solid state

J Magn Reson. 2010 Oct;206(2):274-9. doi: 10.1016/j.jmr.2010.07.015. Epub 2010 Jul 30.

Abstract

A 2hJNN intermolecular spin-spin coupling constant (SSCC) of 10.2±0.4 Hz has been measured for the powdered tetrachlorogallate salt of pyridinium solvated by pyridine (pyridine-H+⋯pyridine cation 3). Density Functional Theory (DFT) calculations at the B3LYP/6-311++G(d,p) level reproduced this value and two others reported in the literature for 2hJ intermolecular SSCCs, which were measured for complexes in solution.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation
  • Hydrogen Bonding
  • Magnetic Resonance Spectroscopy / methods*
  • Models, Chemical*
  • Nitrogen Radioisotopes / analysis*
  • Nitrogen Radioisotopes / chemistry*
  • Pyridinium Compounds / chemistry*

Substances

  • Nitrogen Radioisotopes
  • Pyridinium Compounds