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DFT investigations of the structure and bonding between transition metals and olefins
Author(s) -
Bögel Horst,
Tobisch Sven,
Nowak Thomas
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)69:3<387::aid-qua16>3.0.co;2-#
Subject(s) - transition metal , computational chemistry , chemical physics , chemistry , materials science , organic chemistry , catalysis
The structure of ethylene, allyl, and butadiene π‐complexes with Ni 0 and Ni 2+ 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‐donation bond were characterized by charge density analysis (CDA) and natural bond 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 vibrational spectra. The calculated ionization of bis(π‐allyl)nickel can be well represented by comparing the DFT energies of the neutral molecule and its cationic configurations (ΔSCF procedure). © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 387–396, 1998