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三(2-氯乙基)乙基胺的密度泛函理论研究
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作者 苏学军 刘存海 张勇 《化学工程师》 CAS 2015年第11期15-18,共4页
本文应用密度泛函理论的B3LYP方法,在3-21G和6-31+G(d,p)基组水平上对三(2-氯乙基)乙基胺分子进行了理论计算,得到了分子的稳定构型及其红外光谱。分析后发现,根据分子振动类型的不同可将红外光谱划分为0-1000、1000-1500、1500-3... 本文应用密度泛函理论的B3LYP方法,在3-21G和6-31+G(d,p)基组水平上对三(2-氯乙基)乙基胺分子进行了理论计算,得到了分子的稳定构型及其红外光谱。分析后发现,根据分子振动类型的不同可将红外光谱划分为0-1000、1000-1500、1500-3000和3000-4000cm^-1 4个区域,由于存在简并和无红外活性的现象致使红外谱中实际谱线的数目小于简正振动的数目。 展开更多
关键词 三(2-氯乙基)乙基胺 密度泛函理论 红外光谱 红外活性
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Seasonal variations of tris (2-chloroethyl) phosphate and cytotoxicity of organic extracts in water samples from Wuhan, China 被引量:1
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作者 Youjian Zhang Wenjuan Zhang +6 位作者 Jian Hou Xian Wang Wenhong Lu Hongyan Zheng Wei Xiong Junling Liu Jing Yuan 《Journal of Environmental Sciences》 SCIE EI CAS CSCD 2019年第2期299-309,共11页
Tris(2-chloroethyl) phosphate(TCEP) is a typical phosphate flame retardant. Its potential adverse health effects have recently aroused concern. We investigated the seasonal variations of TCEP concentrations in the raw... Tris(2-chloroethyl) phosphate(TCEP) is a typical phosphate flame retardant. Its potential adverse health effects have recently aroused concern. We investigated the seasonal variations of TCEP concentrations in the raw, finished and tap water samples from two drinking water treatment plants(DWTPs) in China, and evaluated the cytotoxicity and apoptosis/necrosis of organic extracts(OEs) in water samples. We enriched TCEP and OEs in water samples by solid-phase extraction method. The TCEP concentrations in water samples were determined by gas chromatography–mass spectrometry. Normal human liver cell line L02 was treated with OEs in the water samples, and then the cytotoxicity and apoptosis/necrosis were measured by 3-(4, 5-dimethyithiazol-2-yl)-2,5-diphenyl-tetrazolium bromide assay and flow cytometry, respectively. The results showed that cytotoxicities of OEs in raw water samples from both DWTPs in summer and winter were stronger than those in spring and autumn, cytotoxicity of OEs in finished and tap water samples from both DWTPs in summer and autumn were stronger than those in spring and winter. In all seasons, the maximal concentrations(100 mL water/mL cell culture) of OEs in the raw water samples from both DWTPs induced late apoptosis/necrosis. The reasons for seasonal variations of TCEP in water samples and potential toxic effects of other pollutants in the water samples need to be further investigated. 展开更多
关键词 tris (2-chloroethyl) PHOSPHATE CYTOTOXICITY Organic extract Apoptosis NECROSIS
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UV/H2O2 oxidation of tri(2-chloroethyl) phosphate: Intermediate products, degradation pathway and toxicity evaluation 被引量:6
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作者 Qiuyi Ji Huan He +6 位作者 Zhanqi Gao Xiaohan Wang Shaogui Yang Cheng Sun Shiyin Li Yong Wang Limin Zhang 《Journal of Environmental Sciences》 SCIE EI CAS CSCD 2020年第12期55-61,共7页
Tri(2-chloroethyl) phosphate(TCEP) with the initial concentration of 5 mg/L was degraded by UV/H2O2 oxidation process. The removal rate of TCEP in the UV/H2O2 system was 89.1% with the production of Cl-and PO4^3- of 0... Tri(2-chloroethyl) phosphate(TCEP) with the initial concentration of 5 mg/L was degraded by UV/H2O2 oxidation process. The removal rate of TCEP in the UV/H2O2 system was 89.1% with the production of Cl-and PO4^3- of 0.23 and 0.64 mg/L. The removal rate of total organic carbon of the reaction was 48.8% and the pH reached 3.3 after the reaction. The oxidative degradation process of TCEP in the UV/H2O2 system obeyed the first order kinetic reaction with the apparent rate constant of 0.0025 min^-1( R^2 = 0.9788). The intermediate products were isolated and identified by gas chromatography-mass spectrometer. The addition reaction of HO · and H2O and the oxidation reaction with H2O2 were found during the degradation pathway of 5 mg/L TCEP in the UV/H2O2 system. For the first time, environment risk was estimated via the "ecological structure activity relationships" program and acute and chronic toxicity changes of intermediate products were pointed out. The luminescence inhibition rate of photobacterium was used to evaluate the acute toxicity of intermediate products. The results showed that the toxicity of the intermediate products increased with the increase of reaction time, which may be due to the production of chlorine compounds. Some measures should be introduced to the UV/H2O2 system to remove the highly toxic Cl-containing compounds, such as a nanofiltration or reverse osmosis unit. 展开更多
关键词 tri(2-chloroethyl)phosphate(TCEP) UV/H2O2 MECHANISMS Toxicity evaluation
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