Benzophenone and related derivatives are widely used as photoinitiators for food packaging to cure inks or lacquers with ultraviolet (UV) light on cardboard and paper. However, there are concerns about the potential health risks of their migration into food. Knowing the physical and chemical properties of benzophenone and its derivatives could play a significant role in their quantification and analysis using chemical ionization mass spectrometry (CI‐MS) methods. These parameters are evaluated using B3LYP/6‐311++** density functional theory (DFT) implemented on Gaussian code. Ion–molecule chemistry through the selection of reagent ions, reaction energetics and kinetics, thermodynamic stability, and reactivity of molecules deemed to foster VOC identification and quantification via CI‐MS techniques. The VOCs under study are expected to undergo exothermic reactions from H3O+, NH4+, NO+, and O2+ ions, except endothermic proton transfer from NH4+ to 2‐hydroxy‐4‐methoxybenzophenone and 2,3,4‐trihydroxy benzophenone. These compounds possess less proton affinities than NH3 and are least stable in their protonated forms. The DFT computed properties provide the basis for developing reliable and accurate methods to detect and measure the presence of benzophenone and its derivatives in packaging materials and food products.

中文翻译：

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结合密度泛函理论和化学电离质谱技术评估食品包装中的二苯甲酮衍生物：对提高食品质量和安全的影响

二苯甲酮及相关衍生物广泛用作食品包装的光引发剂，用紫外线 (UV) 光固化纸板和纸张上的油墨或清漆。然而，人们担心它们迁移到食品中可能带来潜在的健康风险。了解二苯甲酮及其衍生物的物理和化学性质可以在使用化学电离质谱 (CI-MS) 方法对其进行定量和分析方面发挥重要作用。这些参数使用在高斯代码上实现的 B3LYP/6‐311++** 密度泛函理论 (DFT) 进行评估。离子分子化学通过选择试剂离子、反应能量学和动力学、热力学稳定性以及分子的反应性来促进通过 CI-MS 技术进行 VOC 识别和定量。所研究的 VOC 预计会发生 H 的放热反应3氧+, NH4+， 不+, 和 O2+离子，除了 NH 的吸热质子转移4+2-羟基-4-甲氧基二苯甲酮和2,3,4-三羟基二苯甲酮。这些化合物的质子亲和力比 NH 低3并且质子化形式最不稳定。DFT 计算属性为开发可靠且准确的方法来检测和测量包装材料和食品中二苯甲酮及其衍生物的存在提供了基础。