A self-consistent field molecular orbital study of hydroxyguanidine.

Theoretical self-consistent field molecular orbital calculations indicate that the hydroxyguanidinium ion can dissociate in alkaline or neutral medium by the loss of the hydroxyl proton, leading to the formation of a strong nucleophilic agent which can attack a positive receptor in enzymes, acting in this way as an antitumor and an antiviral agent. Geometry optimization, total energies, and net atomic charges are calculated using a Gaussian basis set for the hydroxyguanidinium ion and its conjugate bases.