Symmetry-adapted perturbation theory study of dimers and water complexes of hypohalous acids HOF, HOCl and HOBr

Dimeric complexes of hypohalous acids of (HOX)2, HOX-HOY and HOX-H2O (X, Y = F, Cl and Br) are investigated computationally. Interaction energy partitioning is carried out on the basis of symmetry-adapted perturbation theory. Detected interactions belong to the classes of hydrogen bridges and halogen bonds. Additionally, DFT interaction energy values are discussed, indicating that DFT is able to provide reasonably good description of the potential energy surface of complexes of hypohalous acids.