Competition of chalcogen bond, halogen bond, and hydrogen bond in SCS-HOX and SeCSe-HOX (X = Cl and Br) complexes

The competition of chalcogen bond, halogen bond, and hydrogen bond in SCS-HOX and SeCSe-HOX (X = Cl and Br) complexes have been investigated with quantum chemical calculations at the MP2/aug-cc-pVTZ level. The complexes have been studied with the geometrical, spectroscopic, and energetic parameters. The interaction strength is comparable for the hydrogen bond and halogen bond, which are a littler stronger than the chalcogen bond. The interaction strength depends on the nature of hypohalous acids and chalcogen atom. The nature and properties of three types of interactions have been analyzed with natural bond orbital, atoms in molecules, electrostatic potentials, and energy decomposition. The dispersion interaction plays a dominant role in three types of interactions. (C) 2011 Elsevier B.V. All rights reserved.