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1 H and 13 C{ 1 H} NMR spectral parameters of sulfur mustards, nitrogen mustards, and lewisites: Computing and Predicting of Reference Spectra for Chemical Identification
Author(s) -
Haapaniemi Esa,
Mesilaakso Markku
Publication year - 2012
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.2867
Subject(s) - chemistry , sulfur , chemical shift , nitrogen , nmr spectra database , spectral line , computational chemistry , analytical chemistry (journal) , organic chemistry , physics , astronomy
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. Copyright © 2012 John Wiley & Sons, Ltd.