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NMR chemical shift and J coupling parameterization and quantum mechanical reference spectrum simulation for selected nerve agent degradation products in aqueous conditions
Author(s) -
Koskela Harri,
Anđelković Boban
Publication year - 2017
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.4604
Subject(s) - chemistry , dimethyl methylphosphonate , aqueous solution , chemical shift , nerve agent , isopropyl , degradation (telecommunications) , coupling (piping) , computational chemistry , coupling constant , spectral line , inorganic chemistry , organic chemistry , quantum mechanics , mechanical engineering , telecommunications , physics , computer science , engineering , acetylcholinesterase , enzyme
The spectral parameters of selected nerve agent degradation products relevant to the Chemical Weapons Convention, namely, ethyl methylphosphonate, isopropyl methylphosphonate, pinacolyl methylphosphonate and methylphosphonic acid, were studied in wide range of pH conditions and selected temperatures. The pH and temperature dependence of chemical shifts and J couplings was parameterized using Henderson–Hasselbalch‐based functions. The obtained parameters allowed calculation of precise chemical shifts and J coupling constants in arbitrary pH conditions and typical measurement temperatures, thus facilitating quantum mechanical simulation of reference spectra in the chosen magnetic field strength for chemical verification. Copyright © 2017 John Wiley & Sons, Ltd.