Dumont, EliseLoos, Pierre-FrancoisAssfeld, Xavier2015-12-100009-2614http://hdl.handle.net/1885/56866The possibility of excess electron binding of a series of (bi)cyclic, ring-constrained disulfides, in gas phase was investigated by ab initio MP2/6-31+G** calculations. It is shown that ring strain favors electron attachment, as neutral compounds are very sensitive to angular and dihedral compressions: cyclic disulfides will preferentially undergo a spontaneous electron capture compared to linear analogs, with superior positive values for adiabatic electron affinity. Cyclisation effect is progressively switched off for higher-member rings, but remains important for disulfides grafted on molecular bridges. Its structural consequences are analysed, with different behaviors for neutral and radical anionic moities.Keywords: Binding energy; Computation theory; Electron affinity; Molecular structure; Cyclisation effect; Molecular bridges; Electrons200810.1016/j.cplett.2008.05.0102015-12-09