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Computational methods are used to investigate catalytic hydrophenylation of ethylene using complexes of the type [(Y)M(L)(CH 3 )(NCMe)] n+ [Y=Mp, n=1; Y=Tp, n=0; M=Ru or Os; L=PMe 3 , PF 3 , or CO; Mp=tris(pyrazolyl)methane; Tp=hydrido-tris(pyrazolyl)borate]. The conversion of ethylene and benzene to ethylbenzene with [(Y)M(L)(Ph)] n+ as catalyst involves...
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