The effect of C-H center dot center dot center dot pi and X-H center dot center dot center dot pi interactions on some NMR data of haloacetylene center dot center dot center dot benzene, halomethane center dot center dot center dot benzene and hydrogen halide center dot center dot center dot 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. (C) 2009 Elsevier B. V. All rights reserved.