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A density functional theory and wave function theory investigation on the possibility of carbon-free phosphametallocenes [P3MP3]2-and arsenametallocenes [As3MAs3]2- (M=Ni, Pd, Pt) is presented in this work. Staggered singlet D3d [E3ME3]2- (E=P, As)-the smallest inorganic metallocenes possible to construct-proved to be the global minima of the heptaatomic sys- tems and may be targeted in future experiments. Cyclo-P3- and cyclo-As3- turned out to possess similar aromaticity to cyclo-P5- and cyclo-As5- and may serve as effective ligands to sandwich a wide range of transition metals. The first vertical electron detachment energies of Cs [E3ME3]Li+ monoanions with a staggered [E3ME3]2- sandwich core were predicted to be between 2.7 and 2.9 eV; the extent of stabilization by Li+ suggests that such materials be viable targets for experimental characterization.
A density functional theory and wave function theory investigation on the possibility of carbon-free phosphametallocenes [P3MP3] 2-and arsenametallocenes [As3MAs3] 2- (M = Ni, Pd, Pt) is presented in this work. Staggered singlet D3d [E3ME3] 2- (E = P, As) -the smallest inorganic metallocenes possible to construct to proved that be global minima of the heptaatomic sys- tems and may be targeted in future experiments. Cyclo-P3- and cyclo-As3- turned out to The similar first ring of electron detachment energies of Cs [E3ME3] Li + monoanions with a staggered [E3ME3] 2-sandwich core were predicted to be between 2.7 and 2.9 eV; the extent of stabilization by Li + suggests that such materials be viable targets for experimental characterization.