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Quantum mechanical reference spectrum simulation for precursors and degradation products of chemicals relevant to the Chemical Weapons Convention
Author(s) -
Koskela Harri,
Cavalcante Samir F. de A.,
Ahmed Samim,
Vanninen Paula
Publication year - 2021
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.5090
Subject(s) - chemistry , chemical shift , dichloromethane , quantum chemical , degradation (telecommunications) , parameterized complexity , chemical process , spectral line , spin (aerodynamics) , computational chemistry , molecule , thermodynamics , organic chemistry , quantum mechanics , physics , telecommunications , computer science , mathematics , combinatorics , solvent
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‐ d 4 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.