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Zi-Min WANG Mo ZHENG Yong-Bing XIE Xiao-Xia LI Ming ZENG Hong-Bin CAO Li GUO 《物理化学学报》2017,33(7):1399-1410
本文采用基于ReaxFF反应力场的分子动力学方法(ReaxFF MD),利用自主研发的国际首个基于GPU加速的ReaxFF MD程序系统GMD-Reax和独特的化学反应分析工具VARx MD,探索臭氧氧化对硝基苯酚的反应机理。通过模拟考察了300 K恒温条件下臭氧氧化水中对硝基苯酚的行为,获得了酚结构开环、CO_2生成、主要自由基(·OH、·O_2、·O)及团簇型自由基的数量演变趋势,并可定性描述六元环开环和CO_2生成均遵循伪一级反应动力学规律。反应机理分析表明酚类分子在水溶液中被臭氧氧化的路径主要经过攫氢、六元环开环、碳链的氧化分解三个阶段,也揭示了自由基和团簇型自由基在臭氧降解对硝基苯酚时所发挥的重要作用。本工作是应用ReaxFF MD分子模拟方法对常温水环境下臭氧降解酚类污染物反应机理研究的一个尝试,可为深入认识该机理及相关的实验、理论研究提供一定的参考。 相似文献
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The 6-hydroxymethyl-6'-tetrahydropyranyloxymethyl-2, 2'-bipyridine (2) was synthesized by the reaction of 6,6'-dihy-droxymethyl-2, 2'-bipyridine (1) with 3, 4-dihydropyran (DHP). 6-Tetrahydropyranyloxymethyl-6'-iodomethyl-2, 2'-bipyridine (5) was obtained from mesylate and iodizating reaction of compound 2. The coupling of 2 and 5 followed by hydrolysis gave bis(6'-hydroxymethyl-2,2'-bipyridme-6-methyl)ether (7) .The macrocydic ligand 8 was obtained by treating 7 and 6,6'-dibromomethyl-2,2'-bipyridine. The synthetic conditions of the intermediate 2 and macocyclic ligand 8 were discussed. 相似文献
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We report the compact diode-pumped continuous-wave (CW) Nd:LuV04 lasers operated at 916nm and 458nm for the first time. The maximum output power of 780mW at 916nm laser is obtained with a slope efficiency of 9.3%. We generate 50roW of 458nm blue laser employing a type-Ⅰ critical phase-matched LBO crystal. 相似文献
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In order to find novel antifungal agents with good activity and aqueous solubility,a series of SYN-2869 analogues containing a pyridine ring were synthesized and evaluated for their in vitro antifungal activity and water solubility.The results indicated that some compounds showed potent activity against six pathogenic fungi.In particular,the analogue 17a having an isobutyl substitution on the triazolone exhibited significant broad spectrum antifungal activity.In addition,the water solubility of compound 17a was sufficiently improved over SYN-2869. 相似文献
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含呋喃环系西佛碱型大环化合物的合成 总被引:3,自引:0,他引:3
利用 Mn~(++)和 Ba~(++)作为模板离子,合成了一类新型的含呋喃环系西佛碱型大环化合物L~1 和配合物 L~2 Ba(ClO_4)_2、L~3 Ba(ClO_4)_2 和 L~4 Ba(ClO_4)_2.L~2~L~4 的 Ba~(++)配合物经与 Na_2 SO_4 水溶液反应解络,得到自由配体 L~2、L~3 和 L~4。配体 L~2 和 L~3 分别与 Sr~(++)作用,得到配合物 L~2 Sr(ClO_4)_2 和 L~3 Sr(ClO_4)_2。上述大环配体和各种配合物均经元素分析、IR、~1HNMR、MS 等证实了它们的结构和组成。 相似文献
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[structure: see text] The fluorescent photoinduced electron transfer (PET) chemosensors 1-3 were synthesized from cholic acid. 1 and 2 containing amidothiourea groups as anion receptive sites demonstrated much higher affinity toward anions than 3 containing traditional thiourea H-bond donating group. Comparative studies on their binding affinity toward carboxylates, dihydrogen phosphate, and halides revealed that the amidothiourea moiety on the C17 side chain could work cooperatively with H-bond donating groups on C7 and C12 to bind spherical halogen anions. An unexpected specific fluorescence enhancement of 1 by coordinating bromide ion was observed. 相似文献
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