| 基于DFT计算和实验研究无机氮对水中萘普生及其产物光解的影响 |
| |
| 引用本文： | 涂宁宇,刘洋,刘国光,吕文英,林嘉庆.基于DFT计算和实验研究无机氮对水中萘普生及其产物光解的影响[J].环境科学学报,2019,39(12):4039-4046. |
| |
| 作者姓名： | 涂宁宇 刘洋 刘国光 吕文英 林嘉庆 |
| |
| 作者单位： | 广东工业大学环境科学与工程学院,广州510006;广东石油化工学院环境工程系,茂名525000;广东石油化工学院环境工程系,茂名525000;广东工业大学环境科学与工程学院,广州510006 |
| |
| 基金项目： | 国家自然科学基金（No.21677040，21377031） |
| |
| 摘 要： | 萘普生(NP)是一种广泛使用的消炎镇痛类药.本文研究了水中不同形态无机氮对萘普生及其两种重要的光解中间产物NP_1和NP_2光降解的影响.结果表明,NH~+_4对于NP及产物的光解几乎没有影响,NO~-_2和NO~-_3对NP、NP_1和NP_2的光解均表现出抑制作用.NO~-_2和NO~-_3对NP的影响主要是光屏蔽效应,而对NP_1和NP_2光解影响的主导因素是由光化学环境中产生的·NO、·NO_2同·OH的竞争关系造成的间接抑制.光化学环境中·OH、·NO_2、·NO氧化NP_1和NP_2的化学反应活化能垒呈现上升趋势(NP_1:7.0、21.2、54.4 kcal·mol~(-1);NP_2:34.5、47.1、70.3 kcal·mol~(-1)).活化能垒的差异表明,光化学反应体系中生成的·NO_2和·NO将会导致反应速率下降,这也诠释了NO~-_2和NO~-_3对NP_1和NP_2光解抑制的差异性.
|
| 关 键 词： | 萘普生 光解 无机氮 密度泛函理论(DFT) |
| 收稿时间： | 2019/6/6 0:00:00 |
| 修稿时间： | 2019/7/29 0:00:00 |
Effects of inorganic nitrogen on photolysis of naproxen and its photoproducts in water based on DFT calculations and experiments |
| |
| Institution: | 1. School of Environmental Science and Engineering, Guangdong University of Technology, Guangzhou 510006;2. School of Environmental and Engineering, Guangdong University of Petrochemical Technology, Maoming 525000,School of Environmental and Engineering, Guangdong University of Petrochemical Technology, Maoming 525000,School of Environmental Science and Engineering, Guangdong University of Technology, Guangzhou 510006,School of Environmental Science and Engineering, Guangdong University of Technology, Guangzhou 510006 and School of Environmental Science and Engineering, Guangdong University of Technology, Guangzhou 510006 |
| |
| Abstract: | Naproxen (NP) is a widely used anti-inflammatory and analgesic drug. The effects of different forms of inorganic nitrogen in water on the photodegradation of naproxen and its two important photolysis intermediates NP1 and NP2 were studied. The experimental results showed that NH4+ had little effect on the photolysis of NP and its photoproducts, while NO2- and NO3- had inhibitory effects on the photodegradation of NP, NP1 and NP2. The influences of NO2- and NO3- on NP were mainly the light shielding effect, while the dominant influence for the photolysis of NP1 and NP2 was the indirect inhibition caused by the competition among·NO,·NO2 and·OH produced in photochemical environment. The free energy barriers of·OH,·NO2 and·NO oxidizing NP1 and NP2 showed an upward trend (NP1:7.0, 21.2 and 54.4 kcal·mol-1; NP2:34.5, 47.1 and 70.3 kcal·mol-1). The differences of free energy barrier indicated that·NO2 and·NO generated in the reaction system would lead to the decrease of reaction rate. This explained well the differences of NO2- and NO3- on the photolysis of NP1 and NP2. |
| |
| Keywords: | naproxen photolysis inorganic nitrogen density functional theory |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
| 点击此处可从《环境科学学报》浏览原始摘要信息 |
| 点击此处可从《环境科学学报》下载免费的PDF全文 |
|
