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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >2- and 3-Acetylpyrroles: A Combined Calorimetric and Computational Study
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2- and 3-Acetylpyrroles: A Combined Calorimetric and Computational Study

机译：2-和3-乙酰基吡咯：量热与计算研究相结合

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摘要

A combined experimental and computational study on the thermochemistry of 2- and 3-acetylpyrroles was performed. The enthalpies of combustion and sublimation were measured by static bomb combustion calorimetry and Knudsen effusion mass-loss technique, respectively, and the standard (p° ) 0.1 MPa) molar enthalpies of formation, in the gaseous phase, at T ) 298.15 K, were determined. Additionally, the gas-phase enthalpies of formation were estimated by G3(MP2)//B3LYP calculations, using several gas-phase working reactions, and were compared with the experimental ones. N-H bond dissociation enthalpies, gas-phase acidities and basicities, proton and electron affinities and ionization enthalpies were also calculated. Experimental and theoretical results are in good agreement and show that 2-acetylpyrrole is thermodynamically more stable than the 3-isomer. The substituent effects of the acetyl group in pyrrole, thiophene and pyridine rings were also analyzed.
机译：对2-和3-乙酰基吡咯的热化学进行了组合的实验和计算研究。分别通过静态炸弹燃烧量热法和Knudsen渗流质量损失技术测量燃烧和升华的焓，气相中在T ＝ 298.15 K时的标准摩尔形成焓（p°）为0.1 MPa。决心。此外，利用几种气相工作反应，通过G3（MP2）// B3LYP计算估算了气相的生成焓，并与实验进行了比较。还计算了N-H键离解焓，气相酸度和碱度，质子和电子亲和力以及电离焓。实验和理论结果吻合良好，表明2-乙酰基吡咯在热力学上比3-异构体更稳定。还分析了吡咯，噻吩和吡啶环中乙酰基的取代基作用。

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