Geometrical Isomers of Dantrolene and Their Interactions with Calcium and Magnesium Cations

Geometrical isomers of dantrolene are considered within the constraints density functional theory at level B3LYP/6-31++G(d,p). Dantrolene is a skeletal muscle relaxant which interferes with release calcium ion from sarcoplasmic reticulum. On other hand, some evidence exists that Mg2+-dependent least in certain species. Therefore, present study not only considers geometrical but also focused on interaction Ca+2 and Mg+2 ions molecular level. All systems interest have exothermic heat formation values favorable Gibbs free energy values. They electronically stable. In case composite anti isomer, or locates itself cavity/fjord formed whereas syn composite, prefers location outside molecule. Various quantum chemical data been collected discussed including UV-VIS spectra.