Study of structural characteristics and charge distribution in pyranocoumarins: A computational approach

Abstract

Fourteen pyranocoumarin (PC) molecules having cis and trans conformations are studied for charge distribution patterns with the help of computational study. To understand the structural characteristics of these molecules, global molecular descriptors, TD-DFT, and NLO studies are employed. On the basis of charge symmetry and MEP plots, it was predicted that trans PC would produce better outcomes. From the findings, it is evident that cis PC had less charge symmetry than trans PC. Although the electrophilicity index suggested the opposite pattern, the values for chemical potential, chemical hardness, and hyperhardness were higher for cis conformation than for trans conformation. Based on the data, it can be concluded that PC with a benzimidazole group exhibits higher intramolecular charge transfer in both its cis and trans forms. Compared to other pyranocoumarins, PC with no substituent clearly displayed weak inference.