The role of H⋯π interaction on some calculated NMR data

The effect of C–H⋯π and X–H⋯π interactions on some NMR data of haloacetylene⋯benzene, halomethane⋯benzene and hydrogen halide⋯benzene complexes has been studied at PBE0/6-311++G(d, p) and PBE1KCIS/6-311++G(d, p) levels of theory. The complexes were optimized by MP2 method using 6-311++G(d, p) and aug-cc-pVDZ basis sets. In addition to geometrical parameters and binding energies, topological properties of electron charge density calculated by atoms in molecules (AIM) method, and the results of natural bond orbital (NBO) analysis are in a good relationship with calculated NMR data. The consideration of these parameters aids in better understanding of NMR data in these complexes.