ENTHALPY OF FORMATION OF THIOPHENE DERIVATIVES

Abstract

The enthalpy of formation in the gas phase has been calculated for 21 carbonyl compounds of the thiophene series with the aid of the PM3, MINDO, AM1, and MNDO semiempirical quantum-chemical methods. Comparison of them with experimental data showed that the best linear correlation was achieved with the PM3 method. The latter in conjunction with a developed linear regression equation has been used to predict the enthalpy of formation of 22 carboxylic acids and ketones of the thiophene series.

How to Cite
Zauer, E. A. Chem. Heterocycl. Compd. 2011, 46, 1325. [Khim. Geterotsikl. Soedin. 2010, 1638.]

For this article in the English edition see DOI 10.1007/s10593-011-0668-5