TY  - JOUR
PY  - 2020//
TI  - Quantum mechanical reference spectrum simulation for precursors and degradation products of chemicals relevant to the Chemical Weapons Convention
JO  - Magnetic resonance in chemistry
A1  - Koskela, Harri
A1  - Cavalcante, Samir F. de A.
A1  - Ahmed, Samim
A1  - Vanninen, Paula
SP  - ePub
EP  - ePub
VL  - ePub
IS  - ePub
N2  - 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.<p />  <p>Language: en</p>
LA  - en
SN  - 1097-458X
UR  - http://dx.doi.org/10.1002/mrc.5090
ID  - ref1
ER  -