Theoretical study of I2O

We present high-level density functional calculations (DFT) on the unknown I₂O molecule. The results suggest that the compound may be sufficiently stable for detection and synthesis. Our results also suggest that the DFT method is a reliable and computationally cheap alternative to G2, for estimating thermodynamic properties. The trends in relative stabilities within the HOX and X₂O series are discussed (X=halogen). © 1998 John Wiley & Sons, Inc. Heteroatom Chem 9:383–385, 1998