A Joint Experimental and Theoretical Study on the Synthesis and Structure of the new Oxidative salt of Triphenyl [2-(triphenylphosphaniumyl) ethyl] phosphanium bis(periodate)

Abstract

The energy of several highest occupied and the lowest unoccupied molecular orbital’s title salt was obtained that the highest occupied energy’s is -0.28 and the unoccupied energy’s is -0.126(au). Among the highest occupied MOs, the largest numbers constitute σ orbitals of pyridine ring with a contribution from the O and I atoms. The lowest unoccupied MOs can be represented as a combination of σ* ring, σ*C-C, σ*C-P, σ*O-I, with the predominant involvement of the former corporate. Natural population analysis was carried out for the oxidative title salt. Computed values of the NBO charges for P, O and H is reported 1.50, -1.06 and 0.27, respectively. Positive character for H atom induces that to be attracted by O atom. This is due to a nearly large value of negative charges density around the oxygen atom.