Abstract Nitrated polycyclic aromatic hydrocarbons (NPAHs) are ubiquitous in the environment. They are carcinogenic and mutagenic, thus posing great health risks to human health, albeit occurring at one to two orders of magnitude lower than the parent PAHs. Because of their occurrence as mixtures with parent PAHs and the existence of isomers in diverse matrices, analyses of NPAHs and identification is often challenging. Thus, distinguishing spectroscopic signatures of NPAHs in the environment (such as found in particulate matter) poses challenge within different matrices. Often, the nitro-PAH isomers may have overlapping retention times. Analyses of isomers with mass spectrometry, typically yields the same fragmentation patterns. This makes distinguishing isomers in environmental samples challenging. Vibrational spectroscopy offers great potential for distinguishing nitro-PAH isomers. This review discusses the current status of the vibrational spectroscopic information of known 1 - 5 aromatic ring NPAHs. Special attention is devoted to nitro symmetric/asymmetric stretching frequencies. The importance of interpreting vibrational modes highlights the synergy between experimental and theoretical studies. The fundamental principles of quantum chemistry is first briefly presented to highlight the synergy between experiment and theory in the subsequent review sections.

中文翻译：

---

硝化多环芳烃 (NPAH) 的振动光谱研究：综述（1960-2019）

摘要 硝化多环芳烃 (NPAH) 在环境中无处不在。它们具有致癌性和致突变性，因此对人类健康构成巨大的健康风险，尽管其发生率比母体多环芳烃低一到两个数量级。由于它们与多环芳烃母体的混合物以及异构体在不同基质中的存在，NPAH 的分析和鉴定通常具有挑战性。因此，区分环境中 NPAH 的光谱特征（例如在颗粒物中发现的）对不同基质构成了挑战。通常，硝基多环芳烃异构体的保留时间可能重叠。使用质谱法分析异构体通常会产生相同的碎裂模式。这使得区分环境样品中的异构体具有挑战性。振动光谱为区分硝基多环芳烃异构体提供了巨大的潜力。本综述讨论了已知 1 - 5 芳环 NPAH 的振动光谱信息的现状。特别关注硝基对称/不对称拉伸频率。解释振动模式的重要性突出了实验和理论研究之间的协同作用。首先简要介绍量子化学的基本原理，以在随后的评论部分强调实验与理论之间的协同作用。解释振动模式的重要性突出了实验和理论研究之间的协同作用。首先简要介绍量子化学的基本原理，以在随后的评论部分强调实验与理论之间的协同作用。解释振动模式的重要性突出了实验和理论研究之间的协同作用。首先简要介绍量子化学的基本原理，以在随后的评论部分强调实验与理论之间的协同作用。