Theoretical studies on the cooperative effects of π…M-X bonds incomplexes [{μ۲-E۲(NHC(R)۲)۲}(MX)۲](E=B , Al; R=H, CH۳, SiH۳, Dipp, F, Cl,Br, Ph; M=Cu, Ag, Au; X=F, Cl, Br) containing E≡E fragment stabilized byN-heterocyclic carbene

Transition metal (TM)-alkyne π complexes are key compounds in organic synthesis andcatalysis [۱]. Such complexes form during catalytic processes and are important intermediatesin many metal-catalyzed reactions in inorganic chemistry [۲]. The structure optimization of thecomplexes has been done at the M۰۵/def۲-SVP level of theory, and the bond analysis and relatedstructural investigations have been done at the M۰۵/def۲-TZVP level of theory. This studycontains theoretical studies on the three metal complex structure, silver, gold and copper with triplebond B۲ and Al۲ stabilized by NHC ligands. Changing The structural characteristics of the complexwill be reviewed when the R group attached to the NHC ligands and the halogen group attachedto the metal are changed. Also, the cooperative effects of the bonds in the structure of this complexwill be investigated. In all sections, different bonds have been investigated using Natural BondOrbital (NBO), Energy Decomposition (EDA) and (ETS-NOCV) analyses.The stability energy ofthe complexes shows a better trend in the structures containing boron atom Based on the stabilityenergy of the structures, the value of cooperativity (ECoop) (ECOOP = SE(ABC) − SE(AB) − SE(BC),(AB) and (BC) fragments of (ABC), SE is stabilization energy) [۳] was calculated for some Bstructures and the results showed that the investigated structures do not have cooperativity.

کلیدواژه ها:

NHC complexes ، Cooperativity ، (TM) alkyne π complexes ، Boron-Boron multiple bonding