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.Name: 3-Methylthiophene-2-carbonitrile 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-Methylthiophene-2-carbonitrile (cas: 55406-13-8Name: 3-Methylthiophene-2-carbonitrile).
3-Methylthiophene-2-carbonitrile (cas: 55406-13-8) belongs to nitriles. There has been no report on the microbial biosynthesis of nitriles and the physiological function of such enzymes, nor was it not even known whether aliphatic and aromatic nitriles are biological compounds or just petrochemicals. Industrially, the main methods for producing nitriles are ammoxidation and hydrocyanation. Both routes are green in the sense that they do not generate stoichiometric amounts of salts.Name: 3-Methylthiophene-2-carbonitrile
Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts