ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The π-allylic organonickel compounds are considered to be key structures in the catalytic reactions of butadiene. Bis(η3-allyl)nickel, bis(η3-methallyl)nickel, and the syn-crotyl-cyclooctadiene-nickel cation have been calculated with DZ and TZ basis sets in all-electron and pseudopotential (ECP) Hartree-Fock (HF) methods and compared with experimental structures. In the second part, we report a systematic investigation of these compounds by density functional theory (DFT). The DFT-optimized structures are generally in better agreement with experimental data than are the HF results. © 1995 John Wiley & Sons, Inc.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560560514
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