title: 1H and 13C{1H} NMR spectral parameters of sulfur mustards, nitrogen mustards, and lewisites: computing and predicting of reference spectra for chemical identification.
abstract: The (1)H and (13)C{(1)H} chemical shifts and (1)H 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 CDCl(3), CD(2)Cl(2), and (CD(3))(2)CO. 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.
authors.affiliation: University of Oulu, Department of Chemistry, Oulu, Finland. eshaapan@jyu.fi
authors.forename: Esa
authors.initials: E
authors.lastname: Haapaniemi
authors.forename: Markku
authors.initials: M
authors.lastname: Mesilaakso
mesh_terms: D000465:Algorithms; D001152:Arsenicals / Q000737:chemistry*; D002247:Carbon Isotopes; D009682:Magnetic Resonance Spectroscopy / Q000592:standards; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D009149:Mustard Plant / Q000737:chemistry*; D009584:Nitrogen / Q000737:chemistry*; D011522:Protons; D012015:Reference Standards; D013455:Sulfur / Q000737:chemistry*
chemical_list: D001152:Arsenicals; D002247:Carbon Isotopes; D011522:Protons; C035965:lewisite; D013455:Sulfur; D009584:Nitrogen