Abstract
Benzyl cobaloximes with substituents at the 2-position having varying electronic and steric properties have been synthesized and characterized. Three different dioximes (dmgH, dpgH, gH) have been used. The dmgH(Me) and Co-bound CH2 protons show nonequivalence in the 1H NMR at subzero temperatures. The nonequivalence has been rationalized in terms of restricted rotation of the Co−C and/or C−Ph bond and is attributed to weak interactions between axial and equatorial ligands. Tc depends upon the nature of the 2-substituent and the dioxime. The molecular structures of 2-Me-C6H4CH2Co(dmgH)2Py, 2-naphthyl-CH2Co(dmgH)2Py, 2-Br-C6H4CH2Co(gH)2Py, and C6H5CH2Co(dpgH)2Py are reported. The activation energies of Co−C and C−Ph bond rotation are calculated from variable-temperature 1H NMR data using line-shape analysis. Also, the theoretical calculations using DFT are performed on 2-Me-C6H4CH2Co(dmgH)2Py and 2-Br-C6H4CH2Co(gH)2Py for the Co−C and C−Ph bond rotation. The conformational energy diagrams of these two molec...
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