DFT investigations of the structure and
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Horst BΓΆgel; Sven Tobisch; Thomas Nowak
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Article
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1998
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John Wiley and Sons
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English
β 254 KB
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The structure of ethylene, allyl, and butadiene -complexes with Ni 0 2q Ε½ . 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