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- W2183658196 abstract "Ab initio SCF calculations at the double-{level have shown that the total energy of trans-bis(q3-allyl)nickel is lowered by 187 kJ/mol when the hydrogen atoms are allowed to move out of the planes of the allyl groups. It is found that in the most stable geometry the syn and meso hydrogen atoms are bent 6.7 and 13.4O, respectively, toward the metal and the anti hydrogen atoms are bent 31.4’ away. This has been confirmed by a neutron diffraction study of the compound at 100 K, where the corresponding values are 8.9 (4),15.8 (l), and 29.4 (7)O. The change in the total energy can be attributed to three effects, which are a reduction of steric repulsion between the nickel atom and the anti hydrogen atoms, a destabilization of the allyl ligands, and an enhancement of the interaction between the metal and the allyl group as a consequence of rehybridization of the carbon atoms. Although geometrical optimization of the structure leads to a slight rearrangement of the energy levels, the observed failure of Koopmans’ theorem to describe the photoelectron spectrum of bis(q3-ally1)nickel remains. The compound crystallizes in the monoclinic space group P2,/a with cell constants a = 7.888 (2) A, b = 8.076 (2) A, c = 5.092 (2) A, and 0 = 110.24 (2)O." @default.
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- W2183658196 date "1985-01-01" @default.
- W2183658196 modified "2023-09-24" @default.
- W2183658196 title "Experimental Determination Using Neutron Diffraction of the Structure of Bis(q3-allyl)nickel to a Transition Metal. A Theoretical Investigation and an" @default.
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