多环芳烃 (PAH) 是环境中广泛传播的污染物，包括土壤和水。蒽 (anth) 和菲 (phen) 具有致癌性，会增加皮肤、肺部和膀胱的癌症风险，从而对人类的健康造成严重影响。荧光光谱是一种有前景、高效且简单的工具，可用于表征水中的痕量多环芳烃。因此，当前的工作提供了对水中 anth 和 phen 的荧光特性的详细了解。 anth 的荧光 EEM（激发-发射矩阵）显示在 250 nm 处单次激发时在 380 nm、400 nm 和 425 nm 处发射，而 phen 在 250 nm 处单次激发时在 350 nm 和 365 处显示两次发射 < 380 nm 。然后通过 DFT 和 CIS-B3LYP 计算这些化合物在水中的理论 EX/EM 波长。 pH变化对荧光EEM的环境影响显示，在峰位置不变的情况下，荧光强度存在显着差异，中性pH下的荧光强度高于酸性和碱性。此外，通过在DFT理论水平上模拟水中的质子化（ 1）、去质子化（-1）和中性分子，首次描述了理论pH效应。模拟振荡器强度的变化与这些化合物的实验荧光强度的趋势相似。计算HOMO-LUMO，得到ant和phen的能隙、分子柔软度、分子硬度、电子势和亲电性。为了找出荧光团的贡献，对两种异构体的均质混合物的荧光进行了分析，结果显示 anth 的荧光强度增强了 12-20%，而 phen 的荧光强度降低了 9-14%。这项研究描述了荧光技术可能是一种快速、简单的方法来区分和识别水中的 PAH 异构体（蒽和苯）。© 2024。作者获得 Springer Science Business Media, LLC 的独家许可，该公司是施普林格自然。

Polyaromatic hydrocarbons (PAHs) are widely spread pollutants in the environment, including soil and water. Anthracene (anth) and phenanthrene (phen) pose severe health impacts on human lives due to their carcinogenic nature by increasing cancer risk to the skin, lungs, and bladder. Fluorescence spectroscopy is a promising , efficient and straightforward tool for characterizing these trace PAHs in water. Therefore, the current work provides a detailed insight into the fluorescence properties of anth and phen in water. The fluorescence EEMs (excitation-emission matrices) of anth showed emissions at 380 nm, 400 nm, and 425 nm with single excitation at 250 nm, whereas phen showed two emissions < 380 nm, at 350 nm and 365 with single excitation at 250 nm. Then the theoretical EX/EM wavelengths were calculated by DFT and CIS-B3LYP for these compounds in water. The environmental effect of pH variation on fluorescence EEM shows a significant difference in fluorescence intensity without changing in peak locations, with highest fluorescence intensity at neutral pH than acidic and alkaline. Furthermore, the theoretical pH effect was described for the first time by simulating the protonated (+ 1), deprotonated (-1) and neutral molecules in water at the DFT level of theory. The variation in simulated oscillator strengths was similar in trend with the experimental fluorescence intensity of these compounds. The HOMO-LUMO were calculated to obtain the energy gap, molecular softness, molecular hardness, electronic potential and electrophilicity of anth and phen. To find the fluorophore contribution, the fluorescence of homogeneous mixture of both isomers was analyzed, which showed an enhanced fluorescence intensity of anth by 12-20%, whereas a decrease of 9-14% was observed in phen. This study describes that the fluorescence technique could be a fast and easy method to distinguish and identify PAHs isomers (anth and phen) in water.© 2024. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.