Citation

Koskela H, Cavalcante SFA, Ahmed S, Vanninen P. Magn. Reson. Chem. 2020; ePub(ePub): ePub.

Copyright

(Copyright © 2020, John Wiley and Sons)

DOI

10.1002/mrc.5090

PMID

32865833

Abstract

A selection of acidic, alkaline, and neutral degradation products relevant to the Chemical Weapons Convention was studied in wide range of pH conditions to determine their spin systems as well as spectral parameters. The pH dependence of chemical shifts and J couplings was parameterized using Henderson-Hasselbalch-based functions using dichloromethane as additional shift reference in TSP-d4 referenced spectra. The resulting parameters allowed calculation of precise chemical shifts and J coupling constants in arbitrary pH conditions. The validity of the obtained spin system definitions and parameters as a source of quantum mechanically simulated reference data in chemical verification analysis is demonstrated.

Language: en

Keywords

prediction; chemical shifts; Chemical Weapons Convention; Henderson-Hasselbalch, pH dependence; J coupling constants; nerve agent degradation products; quantum mechanical spectrum simulation; spin systems; verification analysis