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CH_2CH(~2A')自由基与臭氧反应机理的理论研究 总被引:3,自引:1,他引:3
用量子化学MP2(full)方法,在6-311+ +G~(**)基组水平上研究了CH_2CH (~2A~')自由基与臭氧反应的机理,全参数优化了反应过程中反应物、中间体、过 渡态和产物的几何构型,在QCISD(T,full)/6-311+ +G~(**)水平上计算了它们的 能量,并对它们进行了振动分析,以确定中间体和过渡态的真实性,研究结果表明 :CH_2CH(~2A~')自由基与臭氧反应有两条可行的反应通道,分别为:CH_2CH (~2A~')+O_3→TS1→M1→TS2→O_2+OCH_2CH→TS4+O_2→O_2(~3∑_g)+CH_2CHO (~2A~")和CH_2CH(~2A~')+O_3→M2→TS3→O_2(~3∑_g)+CHO(~2A~"),后一个反 应通道较容易发生,而且反应活化能小(2.97kJ/mol),说明CH_2CH(~2A~')自由 基与臭氧之间的反应活性很强。 相似文献
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本文报道了在焦磷酸盐的碱性水溶液中用O~3氧化Pr(III)和Tb(III),从而得到Pr(IV)-P~2O~7^4^-和Tb(IV)-P~2O~7^4^-的配合物溶液,通过对溶液进行化学分析及吸收光谱的研究,证明了溶液中有Pr(IV)和Tb(IV)的存在,其持征吸收分别为λmax=365nm,摩尔消光系数ε=1205L/mol.cm;/.pr(iv)=257nm,ε=929L/mol.cm.在碱性条件下,Pr(IV)和Tb(IV)的还原反应均为拟一级反应.用动力学方法测定了不同条件下Pr(IV)和Tb(IV)的还原速率常数和半衰期,从而探讨了稳定Pr(IV)和Tb(IV)的条件.同时还测定了在反应条件下Pr(IV)/Pr(III)和Tb(IV)/Tb(III)电对的克式电位。 相似文献
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Nugtern等人关于不饱和酯肪酸经自动氧化生成少量具有生物活性的前列腺素类似物的报道,为人工非酶仿生合成前列腺素开辟了新途径.Sammuelsson认为,在生物体中合成前列腺素过程中生成的双环过氧化物,类似于单重态氧与1,4-二烯反应的产物.Mihelich 相似文献
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《Composite Interfaces》2013,20(3):223-229
Compared with ultraviolet irradiation in air, high density polyethylene (HDPE) could be very quickly functionalized by ultraviolet irradiation in ozone atmosphere, introducing oxygen-containing groups such as C=O and C-O onto the molecular chains of HDPE. After ultraviolet irradiation in ozone atmosphere, the molecular weight of HDPE decreased, its distribution became wider, the melt index (MI) increased, and the water contact angle decreased. After irradiating for a short time in ozone atmosphere, the interfacial interaction between the irradiated HDPE and sericite-tridymite-cristobalite (STC) particles is improved. The yield and notched impact strength of the HDPE/STC (60/40) blend with 10 min-irradiated HDPE are increased from 25.5 MPa and 61 J/m for the nonirradiated HDPE/STC (60/40) blend to 30.2 MPa and 360 J/m for the irradiated blend, respectively. 相似文献
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用量化学UMP2方法,在6-311++G**基组水平上研究了CH_2X(X=H,FCI)与臭氧反 应机理,全参数优化了反应过程中反应物、中间体、过渡态和产物的内何构型,在 UQCISD(T)/6-311++G**水平上计算了它们的能量,并对它们进行了振动分析,以 确定中间体和过渡态的直实性。从CH_2X(X=H,FCI)与O_3的反应机理的研究结果看 ,它们与O_3反应的活性都比较强,相对而言,活性大小顺序为CH_2F>CH_3> CH_2CI,也就是说,CH_2F自由基与臭氧间的反应活性最强,对大气臭氧的损耗将 是最大的。同时研究还发现CH_2X(X=H,FCI)系列自由基与O_3的反应都是强放热反 应。 相似文献
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《Composite Interfaces》2013,20(4):337-346
Air-oxidation and ozone surface treatment of carbon fibers (CF) on tribological properties of CF reinforced polytetrafluoroethylene (PTFE) composites under oil-lubricated conditions was investigated. Experimental results revealed that ozone treated CF reinforced PTFE (CF/PTFE) composite had the lowest friction coefficient and wear under various applied loads and sliding speeds compared with untreated and air-oxidated composites. X-ray photoelectron spectroscopy (XPS) study of the carbon fiber surface showed that, after ozone treatment, oxygen concentration was obviously increased, and the amount of oxygen-containing groups on CF surfaces were increased greatly. The increase in the amount of oxygen-containing groups enhanced interfacial adhesion between CF and PTFE matrix, and large scale rubbing-off of PTFE was prevented; therefore, the tribological properties of the composite were improved. 相似文献