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The equilibrium geometries,energies,harmonic vibrational frequencies,and nucleus independent chemical shifts(NICS) of the new type sandwich structures [As4MAs4]n-(M = Fe,Co,Ni,Ru,Rh,Pd,Os,Ir and Pt;n = 0,1 or 2) are investigated at the B3LYP level.All the [As4MAs4]n-species adopt staggered(D4d) conformations as their stable structures and eclipsed(D4h) conformations as their transition states,and once the sandwich complexes are formed,the As42- square properties remain unchanged.The NICS calculation confirms that the complexes of Fe,Co,and Ni are aromatic with negative NICS values,and those of Ru,Rh,and Ir exhibit slight aromaticity,while those of Pd,Os,and Pt show slight antiaromaticity.
The equilibrium geometries, energies, harmonic vibrational frequencies, and nucleus independent chemical shifts (NICS) of the new type sandwich structures [As4MAs4] n- (M = Fe, Co, Ni, Ru, Rh, Pd, Os, Ir and Pt; n = 0, 1 or 2) are investigated at the B3LYP level. All the [As4MAs4] n-species adopt a staggered (D4d) conformations as their stable structures and eclipsed (D4h) conformations as their transition states, and once the sandwich complexes are formed, the As42- square properties remain unchanged. NICS calculation confirms that the complexes of Fe, Co, and Ni are with negative NICS values, and those of Ru, Rh, and Ir exhibited slight around, while those of Pd, Os , and Pt show slight antiaromaticity.