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Mechlorethamine HN2 is a nitrogen mustard that is recognized as a fundamental model for the alkylating agents belonging to this family. This molecule is an anticancer drug that reacts strongly with intracellular DNA through a complex electrostatic mechanism. An ub initio quantum molecular study of three molecular models (neutral HN2, quaternized HN2+ aziridinium, and HN2+ free carbonium) is presented in this work. The conformations and the Mulliken charge distributions were obtained by using HF/STO-3G, HF/ 6-3 1G*, and HF/ 6-3 IG computations. Conformational aspects and electrostatic properties are discussed with respect to the mechanism of alkylation.

The sulfur mustard, HD, a chemical warfare agent, has been studied by ab initio quantum molecular computations (~~/ 6 -3 1 6 * and 6-316) on its various forms (neutral, ethylene sulfonium, and free carbonium ions). The geometries of these molecules have been completely optimized and the minimal energy conformations determined with their associated charge distributions. We discuss these results on electrostatic properties with respect to the mechanism of DNA alkylation by HD and compare them with our previous study of the nitrogen mustard mechlorethamine.