Inclusion complexes and physical mixtures were prepared with isomeric mixture of E/Z (50:50) of 3-(4'-bromo-[1,1'-biphenyl)-4-yl)-3-(4-bromophenyl)-N,N-dimethyl-2-propen-1-amine (BBAP) and beta-cyclodextrin (beta-CD) in different proportions. In this study, theoretical calculations using Molecular Mechanics MM+ force field were applied to predict the structures of the inclusion complexes formed by interaction of BBAP and beta-cyclodextrin. Circular dichroism, differential thermal analysis (DTA), X-ray diffraction and (13)C CP/MAS NMR methods were used to characterize the inclusion complexes and provide information about the stoichiometry of the inclusion complexes. The combined spectroscopy techniques indicate the formation of a complex of BBAP/beta-CD in the molar proportion of 1:1 and 1:2 by co-evaporation and no complexation was detected in the physical mixture of the compounds.503591596