NMR chemical shift and J coupling parameterization and quantum mechanical reference spectrum simulation for selected nerve agent degradation products in aqueous conditions |
| |
| Authors: | Harri Koskela Boban An?elkovi? |
| |
| Institution: | 1. VERIFIN, Department of Chemistry, University of Helsinki, Helsinki, Finland;2. Faculty of Chemistry, University of Belgrade, Belgrade, Serbia |
| |
| Abstract: | 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. |
| |
| Keywords: | Henderson– Hasselbalch pH dependence temperature dependence chemical shifts J coupling constants prediction quantum mechanical spectrum simulation nerve agent degradation products Chemical Weapons Convention verification analysis |
|
|
