Peroxides and Persulfides

In a recent paper [112], taking hydrogen peroxide and its isotopomers as the natural starting example, we examined the tools of fhis investigation, where we employed quantum chemistry to describe the potential energy surface of a molecule with a floppy bond. For this prototypical simple system, we have exploited or- 

In [112] the insight and accuracy of the approach has been demonstrated it has been extended afterwards to a series of molecules in view of perspective applications to molecular dynamics modeling of collision induced chirality changing processes. 

Regarding the methodology of the computational aspects, the issues are the choice of basis sefs and theory levels which reproduce known information on features like equilibrium geometry and cis and trans torsional barriers around the 

5 degrees for methyl and ethyl substitution—all other structural properties 

Regarding intermolecular interactions, of specific importance for collisional chirality exchange, a study has been performed on the H202-rare gas systems [122], for which information should also come from molecular beam experiments in our laboratory (see Sections 2 and 3). This will extend to these systems the joint experimental and theoretical approach already tackled for interactions of H2O [66, 68] and H2S [94] with the rare gases. 

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