Theoretical Study on Xe\cdotsN non-Covalent Interactions: Three Hybridization N with XeO_3 and XeOF_2

The interactions of complexes of XeOF_2 and XeO_3 with a series of different hybridization N-containing donors are studied by means of DFT and MP2 calculations. The aerogen bonding interaction energies range from 6.5 kcal/mol to 19.9 kcal/mol between XeO_3 or XeOF_2 and typical N-containing donors. The sequence of interaction for N-containing hybridization is sp^3>sp^2>sp, and XeO_3 is higher than XeOF_2. For some donors of sp^2 and sp^3 hybridization, the steric effect plays a minor role in the interaction with the evidence of reduced density gradient plots. The dominant stable part is the electrostatic interaction. In complex of XeO_3, the weight of polarization is larger than dispersion, while the situation is opposite for XeOF_2 complexes. Except for the sum of the maximum value of molecular electrostatic potential on Xe atom and minimum value of molecular electrostatic potential on N atom, the other five interaction parameters including the potential energy density at bond critical point, the equilibrium distances, interaction energies with the basis set superposition error correction, localized molecular orbital energy decomposition analysis interaction energies, and the electron charge density, show great linear correlation coefficients with each other.