MOLECULAR ORBITAL CALCULATIONS ON ANTICONVULSANT DRUGS

Molecular orbital calculations on a number of anticonvulsant drugs and related compounds have been completed by two methods, extended Hückel and complete neglect of differential overlap. Calculated dipole moments indicate that the latter method is more suitable for assessing net atomic charges. The calculated atomic charges at a “biologically active center” proposed by Perkow, together with those at atoms capable of forming hydrogen bonds, have been compared with observed anticonvulsant activity. The “biologically active center” does not appear to effect activity, while the hydrogen-bonding atoms, although common to all the drugs studied, are not proved responsible for variations in activity. © 1969, American Chemical Society. All rights reserved.