Comparative investigation of reactivity, stability, structural and thermodynamic parameters of heterocyclic carboxylic acids and their benzofused derivatives: A DFT foresight

The development of perceptions about the reactivity and stability of organic-inorganic compounds is currently facilitated by the use of computational chemistry. The growth of Density Functional Theory (DFT) has significantly strengthened it. In the current study, 2-thiophene carboxylic acid (TCA) and 2-furan carboxylic acid (FCA), as well as their benzofused derivatives benzo[b]thiophene-2-carboxylic acid (BTCA) and benzo[b]furan-2-carboxylic acid (BFCA), are studied computationally. The optimised molecular structures of the investigated heterocyclic carboxylic acids were calculated using the DFT/B3LYP(6-31G*) functional, along with a variety of thermodynamic properties, reactivity descriptors, Mulliken charge distribution at various atomic sites and structural parameters. The results of this study will provide information about the affect of structural variations on the stability, reactivity, structural characteristics and Mulliken atomic charge distribution in heterocycles.