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Dinitrogen Activation in [Cp2TiL]2 (-N2) L = PMe3, p-tolyl

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Abstract:

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.

Keywords: DFT CALCULATION; ELECTRON DONATION; ELECTRONIC STRUCTURE; HOMO/LUMO

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jctn.2008.1132

Publication date: November 1, 2008

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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