Structure and Bonding of Ni(C₆H_4-nF_n)(CO)₂(C₆H₄=benzyne, n=1-4) Complexes

Abstract

ABSTRACT. The electronic structure and properties of Ni(C6H4-nFn)(CO)2 (C6H4=benzyne, n=1-4) complexes have been investigated using hybrid density functional B3LYP theory. Both aromatic natures and nucleus independent chemical shift (NICS) of the benzyne rings have been analyzed. Among mono-, di-, and tri-fluorinated complexes, 3-F, 3,6-F, and 4-H are the most stable isomers, respectively. NICS values calculated at the several points above the ring centers are consistent with those based on the relative energies of the complexes. The atoms in molecules (AIM) analysis indicates that Ni-C bond distance is well correlated with the electron density of a ring critical point (ρrcp) in all species.

A Computational Understanding of Solvent Effect on the Structure, Electronic, Thermochemical, and Spectroscopic Properties of Ni(η2-C6H4)(H2PCH2CH2PH2) Complex

“…Also, organometallic compounds such as NiL 2 (C 6 H 4 )(L = PCy 3 , PiPr 3 ; Cy = cyclohexyl, iPr = isopropyl) and the η 2 ‐benzyne (dehydrobenzene) nickel(0) complex Ni(η 2 ‐C 6 H 4 ) ((C 6 H 11 ) 2 PCH 2 CH 2 P(C 6 H 11 ) 2 ) have been synthesized. The structure and bonding of Ni(C 6 H 4– n F n )(CO) 2 C 6 H 4 = benzyne ( n = 1–4) complexes have been studied theoretically …”