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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Aromatic substitution reactions between ionized benzene derivatives and neutral methyl isocyanide
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Aromatic substitution reactions between ionized benzene derivatives and neutral methyl isocyanide

机译：离子苯衍生物与中性甲基异氰酸酯之间的芳香取代反应

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摘要

Aromatic substitution reactions of selected ionized benzenes derivatives (chlorobenzene, nitrobenzene, dimethylphtalates) and phenoxy cation using neutral methyl isocyanide as a nucleophile are shown to efficiently occur in the gas phase. Nitrilium ions are produced in high abundance during these processes. These reactions have been performed in the hexapole collision cell of a large-scale hybrid tandem mass spectrometer. Computed 298 K enthalpy diagrams at the B3LYP/6-31+G(d,p) level of theory confirm the exothermic formation of the N-methylbenzonitrilium ions starting with ionized chloro- and nitrobenzene molecular ions. In this last case, two other exothermic processes are also detected: (i) an oxygen atom transfer yielding ionized nitrosobenzene and neutral methyl isocyanate and (ii) a loss of carbon monoxide from the ion/molecule reaction product generated when metastably generated phenoxy cations (produced in the hexapole collision cell) react with methyl isocyanide. Using extended theoretical calculations, several reaction pathways have been derived. The behavior of the three isomeric dimethyl phthalates has been investigated in the same way.
机译：使用中性甲基异氰酸酯作为亲核试剂，表明所选离子化苯衍生物（氯苯，硝基苯，邻苯二甲酸二甲酯）和苯氧基阳离子的芳香取代反应在气相中有效发生。在这些过程中会大量产生硝酸根离子。这些反应是在大型混合串联质谱仪的六极碰撞池中进行的。在理论水平的B3LYP / 6-31 + G（d，p）上计算的298 K焓图证实，从电离的氯代和硝基苯分子离子开始，N-甲基苄腈离子放热形成。在后一种情况下，还检测到另外两个放热过程：（i）氧原子转移产生电离的亚硝基苯和中性异氰酸甲酯;（ii）当可转移地生成苯氧基阳离子时，离子/分子反应产物中的一氧化碳损失（六极碰撞池中产生的产物）与甲基异氰化物反应。使用扩展的理论计算，已经得出了几种反应途径。已经以相同的方式研究了三种异构体邻苯二甲酸二甲酯的行为。

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