Steric and electronic factors in rollover C−H bond activation of substituted 2,2′-bipyridines, mediated by platinum(II), have been investigated by comparing the influence of two substituents, CH 3 and CF 3 , on the progress of the reaction. The substituents were chosen to have similar steric hindrance but different electronic effects and were placed in position 6 (i.e., near one of the nitrogen atoms) or in position 5, which allows, in part, electronic and steric influence to be distinguished. The ligands studied, 6-methyl-2,2′-bipyridine, 5-methyl-2,2′-bipyridine, 6-trifluoromethyl-2,2′-bipyridine, and 5-trifluoromethyl-2,2′-bipyridine, were compared to unsubstituted 2,2′-bipyridine in the reaction with the electron-rich complex [Pt(Me) 2 (DMSO) 2 ]. The electron-withdrawing CF 3 group was found to have a significant effect in accelerating the cyclometalation reaction. The substituent in position 6 influences the stability of the intermediate adduct [Pt(N,N)(Me) 2 ] (N,N = chelated bipyridine), as indicated by density functional theory calculations. The steric hindrance of substituted bipyridines was also evaluated by defining and measuring the angle ζ in [Pt(N,N)(Me) 2 ] adducts. The presence of a substituent in position 6 causes destabilization of the adduct, acceleration of the cyclometalation reaction, and regioselectivity of C−H bond activation.
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