Theoretical study of molecular interactions of sulfoximine with hypohalous acids HOF, HOCl, and HOBr

The molecular interactions between sulfoximine (SOI) and hypohalous acids HOX molecules (X=F, Cl and Br) were investigated using the MP2 method at 6-311++G(2d, 2p) basis set. Two different patterns including hydrogen bond (HB; H center dot center dot center dot N, H center dot center dot center dot O) and halogen bond (XB; N center dot center dot center dot X, O center dot center dot center dot X) interactions were found for complex formation between SOI and HOX molecules. In general stability of the hydrogen bond complexes are greater than other one. Quantum theories of atoms in molecules and natural bond orbitals methods have been applied to analyze the intermolecular interactions. Good correlations have been found between the interaction energies (SE), the second-order perturbation energies E-(2), and the charge transfer qCT in the studied systems.