S. Tobisch et H. Boegel, THEORETICAL-STUDIES OF ORGANONICKEL COMPOUNDS .1. A DENSITY-FUNCTIONAL AND AB-INITIO HF STUDY, International journal of quantum chemistry, 56(5), 1995, pp. 575-587
The pi-allylic organonickel compounds are considered to be key structu
res in the catalytic reactions of butadiene. Bis(eta(3)-allyl)nickel,
bis(eta(3)-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 in
vestigation of these compounds by density functional theory (DFT). The
DFT-optimized structures are generally in better agreement with exper
imental data than are the HF results. (C) 1995 John Wiley & Sons, Inc.