Theoretical studies on the nature of metal-ligand bonds in some cylinderliketrinuclear hexacarbene complexes of Cu(I), Ag(I), Au(I), Pd(II) andHg(II) ions

N-Heterocyclic carbenes (NHCs) have been extensively investigated over the last two cadesdue to their applications in various fields like as spectator ligands in catalytically active complexes,[۱] in materials science, [۲] as biologically active compounds [۳] and very recently also inmetallosupramolecular chemistry [۴]. In the field of synthesis and investigation of trinuclearcylindrical hexacarbon complexes, various works have been done experimentallyTo the best ofour knowledge, theoretical studies on the bonding nature of trinuclear-like cylindrical hexacarboncomplexes have been performed less. In this structure project, the nature of the metal-ligandbonding of a number of cylindrical hexacarbon complexes such as trinuclears will be studied andthe possibility of communicating between the theoretical and experimental data of these complexeswill be investigated. By changing the central atom and replacing different d-block metals such asCu(I), Ag(I), Au(I), Pd(II) and Hg(II) in the center of cylindrical hexacarbon complexes liketrinuclears of these structural compounds , the stability and the nature of the bond in thesecompounds change significantly. To obtain the thermodynamic data of these compounds in the gasphase, calculations are performed on the optimized structures using the FREQ keyword. Toinvestigate the nature of links and interactions, NBO, AIM and EDA calculations have beenperformed on the optimized structures with the PBEPBE methods and DEF۲-TZVP basis set.

کلیدواژه ها:

NHC ، Trinuclear ، Cylindrical ، Theoretical ، FREQ