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Investigation of the deprotonation of tetracycline using differential absorbance spectra: A comparative experimental and DFT/TD-DFT study.
Science of the Total Environment ( IF 8.2 ) Pub Date : 2020-04-05 , DOI: 10.1016/j.scitotenv.2020.138432 Wanlu Zuo 1 , Na Li 2 , Bingya Chen 3 , Chenyang Zhang 3 , Qingwei Li 1 , Mingquan Yan 3
Science of the Total Environment ( IF 8.2 ) Pub Date : 2020-04-05 , DOI: 10.1016/j.scitotenv.2020.138432 Wanlu Zuo 1 , Na Li 2 , Bingya Chen 3 , Chenyang Zhang 3 , Qingwei Li 1 , Mingquan Yan 3
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Tetracycline is a type of broad-spectrum, naturally occurring antibiotic that leads to several side effects, such as affecting intestinal flora and increase in bacterial resistance. The affinity of tetracycline for abiotic and biotic surfaces and metal ions is closely related to its deprotonation state and charge distribution; however, its deprotonation-protonation property remains unclear. In this study, the hydrolysis of tetracycline was investigated by combining experiments with quantum-chemical calculations. The molecular structure of the probable deprotonation states were optimized by quantum-chemical calculations, and the corresponding absorbance spectra were predicted based on frontier molecular orbital (FMO) theory. The absorbance spectra showed structure-specific features at the different deprotonation states. In addition, changes in tetracycline absorbance spectra in the pH range of 2.00-12.00 was examined by spectroscopic titration. The deprotonation was found to proceed in the order of site 3, 4, 12, and 10, which was identified by comparing the quantum-chemical calculations and experimental differential absorbance spectra (DAS). The results in this study are of great significance for further studies of the transport and fate of tetracycline in the environment.
中文翻译：
使用差分吸收光谱研究四环素去质子化：对比实验和DFT / TD-DFT研究。
四环素是一种广谱，天然存在的抗生素，可导致多种副作用，例如影响肠道菌群和增加细菌抵抗力。四环素对非生物和生物表面以及金属离子的亲和力与其去质子状态和电荷分布密切相关。然而，其去质子化性质尚不清楚。在这项研究中，四环素的水解是通过结合实验和量子化学计算来研究的。通过量子化学计算优化了可能的去质子化状态的分子结构，并根据前沿分子轨道（FMO）理论预测了相应的吸收光谱。吸收光谱在不同的去质子化状态下显示出特定于结构的特征。此外，通过光谱滴定法检查了pH在2.00-12.00范围内四环素吸收光谱的变化。发现去质子化以位点3、4、12和10的顺序进行，这是通过比较量子化学计算和实验差分吸收光谱（DAS）确定的。这项研究的结果对于进一步研究四环素在环境中的运输和命运具有重要意义。
更新日期：2020-04-06
中文翻译：
使用差分吸收光谱研究四环素去质子化：对比实验和DFT / TD-DFT研究。
四环素是一种广谱，天然存在的抗生素，可导致多种副作用，例如影响肠道菌群和增加细菌抵抗力。四环素对非生物和生物表面以及金属离子的亲和力与其去质子状态和电荷分布密切相关。然而，其去质子化性质尚不清楚。在这项研究中，四环素的水解是通过结合实验和量子化学计算来研究的。通过量子化学计算优化了可能的去质子化状态的分子结构，并根据前沿分子轨道（FMO）理论预测了相应的吸收光谱。吸收光谱在不同的去质子化状态下显示出特定于结构的特征。此外，通过光谱滴定法检查了pH在2.00-12.00范围内四环素吸收光谱的变化。发现去质子化以位点3、4、12和10的顺序进行，这是通过比较量子化学计算和实验差分吸收光谱（DAS）确定的。这项研究的结果对于进一步研究四环素在环境中的运输和命运具有重要意义。
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