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

作者：Haapaniemi Esa^*; Mesilaakso Markku

来源：Magnetic Resonance in Chemistry, 2012, 50(3): 196-207.

DOI：10.1002/mrc.2867

• mustards
• Lewisites
• CW agents
• NMR prediction
• PERCH
• solvent effects

The 1H and 13C{1H} chemical shifts and 1H spinspin 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.

• 出版日期2012-3