شماره ركورد كنفرانس :
5328
عنوان مقاله :
The nature of M-L bond in some B-heterocyclic carbenes in their complexes with G11 transition metals: A theoretical survey
پديدآورندگان :
Golzadeh Babak Department of Chemistry, Payame Noor University, P.O. Box 19395-3697, Tehran, Iran , Kazeri-shandiz Shima s.kazeri@yahoo.com Department of Chemistry, Payame Noor University, P.O. Box 19395-3697, Tehran, Iran , Akbari Alireza Department of Chemistry, Payame Noor University, P.O. Box 19395-3697, Tehran, Iran
كليدواژه :
Boron heterocyclic carbenes , transition metals , Complex , EDA , VOCV
عنوان كنفرانس :
بيست و سومين كنفرانس شيمي فيزيك انجمن شيمي ايران
چكيده فارسي :
Boron-Heterocyclic Carbenes (BHCs) are organometallic ligands, and their coordination chemistry with transition metals, is interesting. Here, quantum chemical calculations at M06/def2-tzvp and BP86/TZ2P levels are applied for the calculation of X2BHC-MCl; M=Cu(I), Ag(I), Au(I) with F, Cl and Br side groups. Results display that the interaction energies (∆Eint) for C−M bond follow the trend for the G11 transition metals as Au(I) Cu(I) Ag(I). The nature of C−M bond in the complexes is evaluated using energy decomposition analysis (EDA) and excited transition state-natural orbitals for chemical valance (ETS-NOCV). The Eint in X2BHC−MCl complexes studied here is largely electrostatic.
