Premium
p ‐Chlorobenzotrichloride revisited: novel analytical treatments of 2D exchange NQR in molecular crystals
Author(s) -
Mackowiak Mariusz
Publication year - 2011
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.2703
Subject(s) - chemistry , nuclear quadrupole resonance , mixing (physics) , pulse sequence , resonance (particle physics) , spectral line , nuclear magnetic resonance , diagonal , quadrupole , molecular physics , computational chemistry , atomic physics , quantum mechanics , physics , geometry , mathematics
A theoretical treatment of the two‐dimensional exchange nuclear quadrupole resonance pulse sequence is presented and applied to the quantitative study of exchange processes in molecular crystals. The theory is successfully tested for the exchange spectra of hindered trichloromethyl groups of p ‐chlorobenzotrichloride, where the conventional approach without taking into account the off‐resonance phenomena has failed. The mixing dynamics by exchange and the expected diagonal‐ and cross‐peak intensities as a function of the mixing time have been derived. It is shown that the off‐resonance effects are of crucial importance for the quantitative description of the exchange spectra. Copyright © 2010 John Wiley & Sons, Ltd.