The use of mononuclear confined metals inside discrete molecular pockets was proved to be a powerful tool in the confined catalysis field. Due to the conical shape of cyclodextrins (CD), these macrocycles are perfect candidates for the synthesis and applications of confined metals. In this work, the synthesis of NHC-capped cyclodextrins (ICyD) complexing metal centers inside the cavity was studied. The discussion starts with the synthesis and characterization of Au(I)-derivatives inside the y-ICyD cavity. During the synthesis, the formation of the square planar complex, (y-ICyD)AuCl3, was observed. This unexpected product led to the synthesis Au(III), Pd(II) and Pt(0) complexes in ⍺-, β- and y- CDs. Supported by the effects of the weak interactions on the intra-cavity protons in the NMR, the 3D structures of the complexes were modeled. The electrochemical properties of the Au(I) and Pd(II) complexes were studied by cyclic voltammetry, being the first non-silent complexes inside a CD cavity. The catalytic applications of the CD-based complexes were also studied. The chiral ICyD skeleton was proved to be an efficient ligand in an enantioselective Au-catalyzed enyne cycloisomerization. The introverted (β-ICyD)Pd complexes were found to be efficient catalysts for a selective monoarylation of amines, as well as, size-selective catalysts in a homoallylation of aromatic aldehydes.