Ab initio molecular orbital and density functional theory calculations on X2Y3 (X = B, Al,Ga; Y = O,S) indicate a bent structure withC2v symmetry to be the preferred arrangement for B2 O3, B2 S3 and Al2S3. In contrast, the linear isomer is favoured for Al2 O3 and Ga2 O3. These are in agreement with the experimentally observed structures. The electronegativity difference between X and Y, the MO patterns and the ionic nature of the bonding explain variations in the molecular structure. The results from the two theoretical approaches (MP2/6-31G* and Becke3LYP/6-311 +G* level) are comparable.
Volume 134, 2022
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