Abstract
The current study primarily involves the investigation of reducing properties of dithia-substituted bicyclic hydrocarbons. Adiabatic electron affinities (AEA) of the selected dithiabicyclic systems were investigated under gas and aqueous phase conditions. Calculated AEA values suggest the neutral-anion radical of the systems to be a perfect redox couple similar to cystines. Higher affinity to capture an electron is obtained in the aqueous environment. Natural bond orbital and atoms in molecule analyses were performed to obtain insight into the S–S bonding properties. One electron added radicals with elongated disulfide linkage indicates the viability of the systems towards rupturing upon reduction making it more suitable in drug carrier designing. The current investigation is also extended to biologically important dithiolopyrrolone (DTP) class of compounds and compared with dithiabicyclic hydrocarbons. The AEA range for neutral DTPs is found to be higher indicating more tendency of these systems to get reduced.
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