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Abstract
Ab initio and density functional theory calculations were carried out for IOF 5 and, together with experimental and ab initio data for isoelectronic TeOF 5 - suggest that the axial and the equatorial I-F bonds of IOF 5 are of comparable lengths and that the O-I-F eq bond angle is close to 97.2 o . Using these two constraints and the previously published I 16 OF 5 and I 18 OF 5 microwave data, the structure of IOF 5 was determined as rI-O=1.725 A, rI-F ax ≡rI-F eq =1.826 A, and OIF eq =9.72 o
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