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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Enthalpies of formation and strain of chlorobenzoic acids from thermochemical measurements and from ab initio calculations
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Enthalpies of formation and strain of chlorobenzoic acids from thermochemical measurements and from ab initio calculations

机译：通过热化学测量和从头算计算得出氯苯甲酸的形成和应变焓

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摘要

Molar enthalpies of sublimation of 2-chloro-, 3-chloro-, and 4-chlorobenzoic acids were obtained from the temperature dependence of the vapor pressure measured by the transpiration method. Thermochernical investigations of chlorobenzoic acids available in the literature were collected and combined with own experimental results to obtain their reliable standard molar enthalpies of formation at T = 298.15 K in the gaseous state. Ab initio calculations of chlorobenzoic acids have been performed using the G3(MP2) theory, and results from the homodesmic reactions are in excellent agreement with experiment. New results help us to resolve the uncertainty in the available thermochemical data on chlorobenzoic acids. The strain enthalpies of chlorobenzoic acids have been assessed using an isodesmic reaction procedure.
机译：从通过蒸腾法测量的蒸气压的温度依赖性中获得升华了2-氯-，3-氯-和4-氯苯甲酸的摩尔焓。收集了文献中可用的氯苯甲酸的热化学研究，并将其与自己的实验结果结合起来，以得到它们在气态下T = 298.15 K时可靠的标准摩尔生成焓。使用G3（MP2）理论已经进行了从头算的氯代苯甲酸计算，同系反应的结果与实验非常吻合。新结果帮助我们解决了氯苯甲酸的现有热化学数据中的不确定性。氯苯甲酸的应变焓已使用等渗反应程序进行了评估。

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