Substituent Effects on the Thermochemistry of Thiophenes. A Theoretical (G3(MP2)//B3LYP and G3) Study was written by Notario, Rafael;Temprado, Manuel;Roux, Maria Victoria;Liebman, Joel F.. And the article was included in Journal of Physical Chemistry A in 2012.Electric Literature of C6H8S This article mentions the following:
Very good linear correlations between exptl. and calculated enthalpies of formation in the gas phase (G3(MP2)//B3LYP and G3) for 48 thiophene derivatives were obtained. These correlations permit a correction of the calculated enthalpies of formation to estimate more reliable exptl. values for the enthalpies of formation of substituted thiophenes, check the reliability of exptl. measurements, and also predict the enthalpies of formation of new thiophenes that are not available in the literature. Also, the difference between the enthalpies of formation of isomeric thiophenes with the same substituent in positions 2 and 3 of the ring was analyzed. Likewise, a comparison of the substituent effect in the thiophene and benzene rings was established. In the experiment, the researchers used many compounds, for example, 3-Ethylthiophene (cas: 1795-01-3Electric Literature of C6H8S).
3-Ethylthiophene (cas: 1795-01-3) belongs to benzothiophene derivatives. Benzothiophenes are valuable heterocycles that are widely used in medicines, agrochemicals, and materials science. It has been used as a raw material for the synthesis of biologically active structures and is found in pharmaceuticals such as leukotriene synthesis inhibitors and antifungals, as well as in many natural products.Electric Literature of C6H8S
Referemce:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem