Abstract
Complete demethylation of Cp2Ti(CH3)2 in dichloromethane with 2 molar equivalent of [η^5-(C5H4COOH)]Cr(CO)2NO (2) gives Cp2Ti{[OC(O)C5H4]Cr(CO)2NO}2 (4). The structure of 4 has been solved by X-ray diffraction studies: space group, P2(subscript 1)/c; monoclinic; a = 15.740(5), b = 7.2506(24), c = 25.053(10) A, β = 108.16(3)°; Z =4. In one of the cynichrodenyl moieties, the nitrosyl group is located at the site away from the exocyclic carbonyl carbon of the Cp(Cr) ring with twist angle of 177.11°. The exocyclic carbon is bent towards the chromium atom with a θ angle of 0.79°. The electron density distribution in the cyclopentadienyl ring of Cp(Cr), based on the 13C NMR data, are compared with the calculations via density functional B3LYP correlation- exchange method.
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