Abstract
Reactivity/stability of the tricyclic aziridinium ion intermediate of the mustine drug molecule varies with the ∠NCC bond angle of the tricyclic ring during alkylation of guanine. A sharp variation in reactivity of the aziridinium ion intermediate is observed along the intrinsic reaction coordinate. Further, shifting of the lowest unoccupied molecular orbital towards the carbon centre that interacts with guanine is also observed. Thermochemical analysis shows that the alkylation reaction is exothermic and presence of polar solvent effect activation energy.
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