Abstract
Dantrolene and an isomer of dantrolene which is obtained by a pair of centric perturbations (carbon to nitrogen replacement in N-N=CH moiety) are considered within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p). Dantrolene is a skeletal muscle relaxant which interferes with the release of calcium ion from the sarcoplasmic reticulum. Both of the isomeric structures of present interest have exothermic heat of formation values and favorable Gibbs free energy of formation values. They are electronically stable as well. The perturbation results in a more exothermic and more favorable isomer than dantrolene. It is also electronically more stable than the parent structure. Various quantum chemical data have been collected and discussed including IR and UV-VIS spectra.
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