Is the regulation of the electronic properties of organic molecules by polynuclear superhalogens more effective than that by mononuclear superhalogens? A high-level ab initio case study.

摘要: The regulation of the electronic properties organic molecules induced by polynuclear superhalogens is theoretically explored here for sixteen composite structures. It clearly indicated higher vertical electron detachment energy (VDE) that are more effective in regulating than mononuclear However, this enhanced not only determined themselves but also related to distribution extra final composites. composites, which mainly aggregated into superhalogen moiety, will possess VDE values, as reported case C1′, 7.12 eV at CCSD(T) level. This probably due fact that, compared with molecules, stronger attraction towards and thus should lead lower energies electrons values eventually. Compared CCSD(T), Outer Valence Green's Function (OVGF) method fails completely structures containing Cl atoms, while MP2 results generally consistent terms relative order VDEs. Actually if systems could be approximated HOMO, OVGF level results. Conversely, difference VDEs between significantly large. Besides properties, structures, stabilities thermodynamic respect various fragmentation channels were investigated all