首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Substituent effects on the thermochemistry of thiophenes. a theoretical (G3(MP2)//B3LYP and G3) study
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Substituent effects on the thermochemistry of thiophenes. a theoretical (G3(MP2)//B3LYP and G3) study

机译:取代基对噻吩的热化学的影响。理论(G3(MP2)// B3LYP和G3)研究

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摘要

Very good linear correlations between experimental and calculated enthalpies of formation in the gas phase (G3(MP2)//B3LYP and G3) for 48 thiophene derivatives have been obtained. These correlations permit a correction of the calculated enthalpies of formation in order to estimate more reliable experimental values for the enthalpies of formation of substituted thiophenes, check the reliability of experimental measurements, and also predict the enthalpies of formation of new thiophenes that are not available in the literature. Moreover, the difference between the enthalpies of formation of isomeric thiophenes with the same substituent in positions 2 and 3 of the ring has been analyzed. Likewise, a comparison of the substituent effect in the thiophene and benzene rings has been established.
机译:对于48种噻吩衍生物,在气相中形成的实验焓和计算的焓(G3(MP2)// B3LYP和G3)之间已经获得了很好的线性相关性。这些相关性允许对计算的形成焓进行校正,以便为取代的噻吩的形成焓估算更可靠的实验值,检查实验测量结果的可靠性,并预测新的噻吩的形成焓。文献。此外,已经分析了在环的2和3位具有相同取代基的异构噻吩的形成焓之间的差异。同样,已经建立了噻吩和苯环中取代基作用的比较。

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