Nature of Metal-ligand Bond in some derivatives of [(NHC(R))4Re(N)(Y)] complexes: (Y= F, Cl, Br; R=H, CH3, F, Cl, Br): A Theoretical Study
کد مقاله : 1381-PHYSCHEM20
نویسندگان:
سیده عقیق همراهیان *
چکیده مقاله:
Theoretical studies on structure and nature of C→ Re bonds in some derivatives of [ ( NHC ( R ))4 Re ( N ) ( Y ) ] ( Y = F , Cl , Br R = H , CH3 , F , Cl , Br ) complexes have been reported at PBE 1 PBE / def2 - TZVP // PBE1PBE / def2-SVP level of theory and We investigated the trend in interaction energy in [ NHC ( R2 ) Re ( N ) Y ] complexes with same substitutions by changing the R atoms from F to Br.
کلیدواژه ها:
Theoretical study; Nature of Metal-ligand Bond; NHC Ligand.
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