尼葛洛庞帝>offt
全国新概念作文大赛学英语用的复读机亚硝基苯与甲醛的反应机理和溶剂效应的理论研究superwomen
qmo采用密度泛函理论方法RB3LYP/6-311＋＋G(d,p)研究了亚硝基苯与甲醛在单重态势能面上分别在气相和溶剂中的反应机理. 找到两条反应通道: 协同机理和分步机理, 均生成实验产物N-苯基氧肟酸C6H5NOHCHO. 计算结果表明: 亚硝基苯与甲醛在气相中分步机理为主要通道. 采用导电极化连续介质模型研究了反应体系在水、乙醇、乙腈、二氯甲烷、四氢呋喃、环己烷溶液中反应的溶剂化效应, 这些溶剂可降低反应的活化能, 但反应对溶剂的极性不敏感. 无论在气相还是溶剂中, 亚硝基苯与甲醛的分步机理为优势通道.
关键词: 亚硝基苯, 甲醛, 溶剂效应, 极化连续模型
The density functional theory RB3LYP/6-311＋＋G(d,p) was employed to study the mechanism of nitrosobenzene with formaldehyde in gas pha and solvents on a singlet potential energy surface. Two reaction paths, the concerted and the stepwi mechanisms were found, both of which produce the experimental product: N-phenylhydroxamic acid C6H5NOHCHO. The calculated results show that the stepwi mechanism is the most favorable one in the gas pha. The solvent effect of the reaction has been studied using th
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e conductor-like polarizable continuum model respectively in the solvents of water, ethanol, acetonitrile, dichloromethane, THF and cyclohexane. The solvation effect reduces the activation energy, but the reaction of nitrosobenzene with formaldehyde is not nsitive to the solvent polarities. In both gas pha and solvents, the stepwi mechanism of nitrosobenzene with formaldehyde is the most favorable one.break
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Key words: nitrosobenzene, formaldehyde, solvent effect, polarizable continuum model
