Theoretical study of arsenical-antidote adducts.
Structures, stabilities, and physical parameters for arsenical-antidote adducts in the gas phase were determined using semiempirical self consistent field (CNDO) calculations. In this work, methyldichloroarsine was used as the arsenical and racemic-dimercaptosuccinate, the diamide of racemic-dimercaptosuccinic acid, meso-dimercaptosuccinic acid, meso-dimercaptosuccinate, and the diamide of meso-dimercaptosuccinic acid were studied as the antidotes. For the case of the meso compounds, the influence of intramolecular hydrogen bonding was also investigated.
Bennett
D W
DW
Department of Chemistry, University of Wisconsin, Milwaukee 53201.
Dill
K
K
D000931:Antidotes / Q000737:chemistry*; D001152:Arsenicals / Q000037:antagonists & inhibitors / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D013237:Stereoisomerism; D013329:Structure-Activity Relationship; D013816:Thermodynamics
D000931:Antidotes; D001152:Arsenicals; C074483:methyldichloroarsine