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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Thermochemistry of Ionic Liquid-Catalyzed Reactions.Experimental and Theoretical Study of Chemical Equilibria of Isomerization and Transalkylation of tert-Butylbenzenes
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Thermochemistry of Ionic Liquid-Catalyzed Reactions.Experimental and Theoretical Study of Chemical Equilibria of Isomerization and Transalkylation of tert-Butylbenzenes

机译：离子液体催化反应的热化学。叔丁基苯异构化和烷基转移的化学平衡的实验和理论研究

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The chemical equilibrium of mutual interconversions of tert-butylbenzenes was studied in the temperature range 286 to 423 K using chloroaluminate ionic liquids as a catalyst.Enthalpies of five reactions of isomerization and transalkylation of tert-butylbenzenes were obtained from temperature dependences of the corresponding equilibrium constants in the liquid phase.Molar enthalpies of vaporization of methyl-tert-butylbenzenes and 1,4-ditert-butylbenzene were obtained by the transpiration method and were used for a recalculation of enthalpies of reactions and equilibrium constants into the gaseous phase.Using these experimental results,ab initio methods(B3LYP and G3MP2)have been tested for prediction thermodynamic functions of the five reactions under study successfully.Thermochemical investigations of tert-butylbenzenes available in the literature combined with experimental results have helped to resolve contradictions in the available thermochemical data for tert-butylbenzene and to recommend consistent and reliable enthalpies of formation for this compound in the liquid and the gaseous state.
机译：以氯铝酸盐离子液体为催化剂，研究了叔丁基苯在相互之间的相互转化的化学平衡，温度范围为286至423 K.叔丁基苯的异构化和烷基转移的5个反应的焓由相应的平衡常数对温度的依赖性得出通过蒸腾法获得了甲基叔丁基苯和1,4-二叔丁基苯的摩尔蒸发焓，并将其重新计算为气相的反应焓和平衡常数。结果，从头算方法（B3LYP和G3MP2）已成功测试了所研究的五个反应的预测热力学功能。文献中提供的叔丁基苯的热化学研究与实验结果相结合，有助于解决现有热化学数据中的矛盾。叔丁基苯和建议在液态和气态下，始终如一地可靠地形成该化合物的焓。

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