DFT Treatment of Some Cantharidine Isomers and Some Radicals from Them

Abstract

Cantharidine (cantharidin) has been used as a medicine for centuries for many purposes. It is also known for its anticancer properties. In the present study, some cantharidine isomers and some radicals from them are considered within the realm of density functional theory. The isomers have been subjected to B3LYP/6-311++G(d,p) level of theory and the radicals from them are treated at the level of UB3LYP/6-31+G(d) level. The isomers considered are stereoisomers having the methyl groups at different stereo orientation. The calculations have revealed that the isomers are all thermally favorable and electronically stable. In each case, the mono radical formed from the isomer considered by the homolytic cleavage of C-H bond at the α-position of the etheric oxygen atom. These radicals are also thermally favorable and electronically stable. Various calculated properties of the isomers and the radicals have been harvested and discussed.