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DFT investigations of the structure and bonding between transition metals and olefins

✍ Scribed by Horst Bögel; Sven Tobisch; Thomas Nowak

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
254 KB
Volume
69
Category
Article
ISSN
0020-7608

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✦ Synopsis

The structure of ethylene, allyl, and butadiene -complexes with Ni 0 2q Ž . and Ni were optimized with density functional theory DFT . The different kinds of coordinative interaction between the olefins and the metal had been discussed for the frontier orbitals of the given symmetry. Both components of the donation and back-Ž . donation bond were characterized by charge density analysis CDA and natural bond Ž . orbital NBO populations. In case of the butadiene ligand the s-cis and s-trans conformer and the transition state of their rearrangement were localized and characterized by their Ž . vibrational spectra. The calculated ionization of bis -allyl nickel can be well represented by comparing the DFT energies of the neutral molecule and its cationic configurations Ž .

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