Synthesis and chemical/electrochemical properties of a conformationally constrained 1,5-dithiocane -3,7-dithiatricyclo[6.4.0.0 2,10 .0 9,11 ]dodecane ( norDTCO) is described. Density function theory (DFT) was used to calculate the structures of the neutral norDTCO , the radical cation norDTCO +● , and the dication norDTCO 2+ to investigate the importance of orbital orientations in the oxidation mechanism. Results of the first oxidation were consistent with a 2-center-3-electron (2c-3e) bonding i
Structural Studies Provide Insight on the Fate of 1,5-Dithiacanes: Two Electron Reversible Oxidation versus Irreversible Oxidation
Richard S. Glass et al.