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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Thermodynamic analysis of strain in the five-membered oxygen and nitrogen heterocyclic compounds
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Thermodynamic analysis of strain in the five-membered oxygen and nitrogen heterocyclic compounds

机译：五元氧氮杂环化合物的应变热力学分析

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摘要

Cyclopentane is conventionally strained. Replacement of a carbon atom by a heteroatom obviously impacts angular strain in the five-membered ring compounds. Changes of strains in the five-membered cycles are also caused by a double bond or atttached benzene rings. We studied the thermochemical properties of Indane, 2,3-dihydrobenzofuran, indoline, N-methyl-indoline, carbazole, and N-ethyl-carbazole to obtain a better quantitative understanding of the energetics associated with these compounds containing five-membered ring units. We used combustion calorimetry, transpiration method, and high-level first-principles calculations to derive gaseous enthalpies of formation of the five-membered heterocyclic compounds. Our new values together with the selected values for parent heterocyclic compounds, available from the literature, were used for calculation of the strain energies H_S of five-membered C-, N-, and O-containing cycles. Quantitative analysis of the resulting stabilization or destabilization of a molecule due to interaction of benzene rings with the heteroatom has been performed.
机译：环戊烷通常是拉紧的。碳原子被杂原子取代显然会影响五元环化合物中的角应变。五元循环中的应变变化也由双键或苯环连接引起。我们研究了茚满，2,3-二氢苯并呋喃，二氢吲哚，N-甲基-二氢吲哚，咔唑和N-乙基-咔唑的热化学性质，以更好地定量了解与这些含五元环单元的化合物有关的能级。我们使用燃烧量热法，蒸腾法和高级第一性原理计算来得出五元杂环化合物形成的气体焓。从文献中获得的我们的新值和母体杂环化合物的选定值一起用于计算五元含C，N和O循环的应变能H_S。已经对由于苯环与杂原子的相互作用而导致的分子稳定或去稳定作用进行了定量分析。

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