1H and 13C{1H} NMR spectral parameters of sulfur mustards,nitrogen mustards,and lewisites: Computing and Predicting of Reference Spectra for Chemical Identification

The ¹H and ¹³C{¹H} chemical shifts and ¹H spin–spin couplings of sulfur mustards, nitrogen mustards, and lewisites scheduled in the Chemical Weapons Convention, and those of bis(2‐chloromethyl)disulfide, were determined in CDCl₃, CD₂Cl₂, and (CD₃)₂CO. Accurate parameters of this kind of series can be used for evaluating the current molecular modeling programs and the chemical shift and coupling constant prediction possibilities of the programs. Several prediction tests were made with commercial programs, and the results are reported here. Copyright © 2012 John Wiley & Sons, Ltd.