title: Theoretical study of arsenical-antidote adducts.
abstract: 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.
authors.affiliation: Department of Chemistry, University of Wisconsin, Milwaukee 53201.
authors.forename: D W
authors.initials: DW
authors.lastname: Bennett
authors.forename: K
authors.initials: K
authors.lastname: Dill
mesh_terms: 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
chemical_list: D000931:Antidotes; D001152:Arsenicals; C074483:methyldichloroarsine