Substituent Effects on the Thermochemistry of Thiophenes. A Theoretical (G3(MP2)//B3LYP and G3) Study

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 “exp...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2012-05, Vol.116 (17), p.4363-4370
Main Authors: Notario, Rafael, Temprado, Manuel, Roux, María Victoria, Liebman, Joel F
Format: Article
Language:English
Subjects:
Correlation
Derivatives
Enthalpy
Formations
Mathematical analysis
Molecular Structure
Physical chemistry
Quantum Theory
Temperature
Thermochemistry
Thiophenes
Thiophenes - chemistry
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Summary: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.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp300857v