Density functional theory and Hartree–Fock studies: Geometry, vibrational frequencies and electronic properties of Anderson-type heteropolyanion, [XM 6O 24] n− (X = Te VI, I VII and M = Mo, W) and [Sb VW 6O 24] 7−

Abstract

The geometry, IR and Raman spectra and electronic properties of Anderson-type heteropolyanions with main-group high oxidation state heteroatom, [Te VIMo 6O 24] 6−, [I VIIMo 6O 24] 5−, [Sb VW 6O 24] 7−, [Te VIW 6O 24] 6− and [I VIIW 6O 24] 5− have been investigated using Hartree–Fock (HF) and density functional theory (DFT) methods. HF method has good results in geometry parameters but poorer than DFT method in the results of vibrational frequencies. Also we have investigated the effect of LanL2DZ augmented in the vibrational frequencies. With attention to relative charge and size of the cavity occupied by XO 6 subunit in these anions, we suggest that the general formula [XO 6 n− @M 6O 18] to describe electronic properties of these anions.