Theoretical studies on nature of bond in some pharmaceutical Nheterocycliccarbene complexes with general formula [NHC(R)(R')MCl];M=Cu, Ag, Au, R= C۱۲H۱۳N۲O; R'=C۱۲H۱۳N۲O, CH۳, C۱۵H۱۱, C۱۰H۱۲N, C۷H۷,C۵H۴N, C۱۴H۱۵O۹ and investigation of correlation between metal-ligandinteraction energies and IC۵۰ values.

N-heterocyclic carbenes (NHCs) as ligands in organometallic chemistry are subjects ofgrowing interest, and this is not surprising since they form highly stable complexes that resultfroma very strong bond with the metal centre [۱]. Gold complexes bearing N-heterocyclic carbeneare currently one of the most promising classes of substances for drug research [۲].Complexes ofsilver and gold have been biologically evaluated most frequently but also platinum or othertransition metals have demonstrated promising biological properties [۳]. In this project, the natureof the metal-ligand bond in a number of medicinal complexes of N-heterocyclic carbonderivatives, as well as the formation and interaction energies of the metal-ligand in the mentionedcomplexes in gas phase will be investigated and compared. Also, the possibility of a linearrelationship between the formation energies and metal-ligand interactions and the IC۵۰experimental data of the respective complexes will be investigated.Figure۱: Structure of ralated complexes NHCKeywords: NHC, IC۵۰.References[۱] M. Monticelli, S. Bellemin-Laponnaz, C. Tubaro and M. Rancan, Eur. J. Inorg. Chem. ۲۰۱۷, ۱۸, ۲۴۸۸.[۲] C. V. Maftei, F. Elena, P. G. Jones, M. Freytag , M. H. Franz, G. Kelter, H. H. Fiebig, M. Tamm and I. Neda, EurJ. Med. Chem., ۲۰۱۵, ۲۸, ۱۰۱.[۳] B. Naderizadeh, M. Bayat, Mendeleev. Commun., ۲۰۲۱, ۳۱, ۱۷۹.M=Cu, Ag, AuR'= C۱۲H۱۳N۲O; R'=C۱۲H۱۳N۲O, CH۳, C۱۵H۱۱, C۱۰H۱۲N, C۷H۷, C۵H۴N, C۱۴H۱۵O

Keywords:

NHC , IC۵۰