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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Calorimetric and Computational Study of Indanones
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Calorimetric and Computational Study of Indanones

机译：茚满酮的量热和计算研究

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摘要

Condensed phase standard(p°=0.1 MPa)molar enthalpies of formation for 1-indanone,2-indanone,and 1,3-indandione were derived from the standard molar enthalpies of combustion,in oxygen,at T=298.15 K,measured by static bomb combustion calorimetry.The standard molar enthalpies of sublimation for 1-indanone and 2-indanone,at T=298.15 K,were measured both by correlation-gas chromatography and by Calvet microcalorimetry leading to a mean value for each compound.For 1,3-indandione,the standard molar enthalpy of sublimation was derived from the vapor pressure dependence on temperature.The following enthalpies of formation in gas phase,at T=298.15 K,were then derived:1-indanone,-64.0±3.8 kJ mol~(-1);2-indanone,-56.6±4.8 kJ mol~(-1);1,3-indandione,-165.0±2.6 kJ mol~(-1).The vaporization and fusion enthalpies of the indanones studied are also reported.In addition,theoretical calculations using the density functional theory with the B3LYP and MPW1B95 energy functional and the 6-311G** and cc-pVTZ basis sets have been performed for these molecules and the corresponding one-ring species to obtain the most stable geometries and to access their energetic stabilities.
机译：1-茚满酮，2-茚满酮和1,3-茚满二酮的冷凝相标准物（p°= 0.1 MPa）的摩尔形成焓由T = 298.15 K的氧气在燃烧中的标准燃烧摩尔焓得出用相关气相色谱法和Calvet微量热法测量了1-茚满酮和2-茚满酮的标准升华焓焓（T = 298.15 K），得出每种化合物的平均值。 3-茚满二酮，升华的标准摩尔焓是由蒸气压对温度的依赖性得出的。在气相下，在T = 298.15 K时形成的下列焓为：1-茚满酮，-64.0±3.8 kJ mol〜 （-1）; 2-茚满酮，-56.6±4.8 kJ mol〜（-1）; 1,3-茚满二酮，-165.0±2.6 kJ mol〜（-1）。还研究了茚满酮的汽化和熔融焓。此外，使用密度泛函理论，B3LYP和MPW1B95能量泛函以及6-311G **和cc-pVTZ b进行理论计算已经对这些分子和相应的一环物种进行了分析，以获取最稳定的几何形状并获得其能量稳定性。

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