Quantum mechanical reference spectrum simulation for precursors and degradation products of chemicals relevant to the Chemical Weapons Convention,Magnetic Resonance in Chemistry

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Quantum mechanical reference spectrum simulation for precursors and degradation products of chemicals relevant to the Chemical Weapons Convention
Magnetic Resonance in Chemistry ( IF 1.9 ) Pub Date : 2020-09-08 , DOI: 10.1002/mrc.5090
Harri Koskela ₁ , Samir F de A Cavalcante _{2,

3} , Samim Ahmed ₄ , Paula Vanninen ₁

Affiliation

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.

中文翻译：

《化学武器公约》相关化学品前体和降解产物的量子力学参考光谱模拟

在广泛的 pH 条件下研究了一系列与《化学武器公约》相关的酸性、碱性和中性降解产物，以确定它们的自旋系统和光谱参数。化学位移和 J 耦合的 pH 依赖性使用基于 Henderson-Hasselbalch 的函数进行参数化，使用二氯甲烷作为 TSP-d4 参考光谱中的附加位移参考。所得参数允许在任意 pH 条件下计算精确的化学位移和 J 耦合常数。证明了获得的自旋系统定义和参数作为化学验证分析中量子力学模拟参考数据来源的有效性。

更新日期：2020-09-08

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