Mechanism and rate constants for complete series reactions of 19 fluorophenols with atomic H

Fluorine-containing halogenated fluorophenol may have efect as intermediate species involved in the formation of polyfluorinated dibenzo-p-dioxin/dibenzofurans(PFDDs/Fs). The mechanism for the atomic H initiated reactions with complete series of nineteen fluorophenol congeners was studies using the density functional theory. At the MPWB1K/6-31+G(d,p) level, the geometries and frequencies of reactants, transition states, and products were obtained, and the accurate energetic values were acquired at the MPWB1K/6-311+G(3df,2p) level. The rate constants were evaluated by the canonical variational transition-state theory with the small curvature tunneling contribution over a wide temperature range of 600–1000 K. The study shows that the intramolecular hydrogen-bond in the ortho-substituted FPs as well as the inductive efect of the electron-withdrawing fluorine and steric repulsion of multiple substitutions may ultimately be responsible for the relative strength of the O–H bonds in FPs. The results can be used for further studies on PFDD/Fs formation mechanism.     

有机物官能团与水分子间氢键强度对冷冻结晶过程中冰晶纯度的影响

冷冻法在有机废水处理方面取得了良好的应用效果,但其分离机理缺乏深入的研究.为深入研究冷冻法对有机污染物的处理效果及分离机理,采用悬浮冷冻结晶法,对废水中己烷、正己酸、正己醇和正己醛4种具有不同官能团的有机物污染物进行分离实验,并采用量子化学方法计算了氢键结合能,进一步探讨了有机物官能团对冰晶杂质浓度的影响机理.悬浮结晶...     

不同晶型锰氧化物去除水中亚甲基蓝染料的研究

利用溶液法和固态合成法制备α、β、γ和δ晶型粉末二氧化锰,借助等电点测定技术、颗粒计数仪、傅立叶-红外光谱、X射线衍射光谱和原子力显微镜对其性质进行了表征;并通过静态吸附平衡实验考察了上述物质对水溶液中阳离子染料亚甲基蓝的去除效能.结果表明,δ二氧化锰去除染料的能力相对最强,试验条件下染料去除率达99.0%,脱色能力受pH变化的影响也最小;其脱色机理可能是染料中的N原子与二氧化锰表面羟基形成的氢键作用,以及静电吸引的叠加,其中氢键去除占主导地位.其它晶型的二氧化锰只在强酸性时存在表面羟基;故只在强酸性时有良好的脱色能力.pH值是影响去除染料能力的关键因素,脱色能力随pH值的变化规律因晶型而异,体系温度和颗粒分布也对去除能力有一定影响.     

蒸馏水吸收直接进样气相色谱法测定空气中的甲醛

用蒸馏水吸收富集室内空气中的甲醛,直接进样,经毛细管柱GC/FID测定样品中的甲醛,以保留时间定性,以峰面积定量。