Dinitrogen Activation in [Cp2TiL]2 (-N2) L = PMe3, p-tolyl
EHT, DFT and TDDFT calculations have been carried out on the complexes [Cp2TiL]2 (-N2) (L = PMe3, p-tolyl), in order to study the dinitrogen activation by phosphine and phenyl ligands. The results clearly show that the phosphine ligand influence this activation by their electron donating effect. The peculiar energy, and composition of the HOMO, which are Ti–N bonding and N–N antibonding, can allow the observation of double bond character.
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Document Type: Research Article
Publication date: 01 November 2008
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