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A computational foray to structure and bonding of Cp2Ti (C6H4-nFn) (C6H4=benzyne, n=1-4) complexes

Reza Ghiasi, Hoda Pasdar, Zahra Ghaffarpour

The electronic structure and properties of Cp2Ti (C6H4-nFn) (C6H4=benzyne, n=1-4) complexes have been explored using hybrid density functional B3LYP theory. Both aromatic natures and nucleus independent chemical shift (NICS) of the benzyne rings have been investigated. Amongmono-, di-, and tri-fluorinated complexes, o-F, F14, and m- 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 inmolecules (AIM) analysis indicates that Ti-C bond distance is well correlated with the electron density of a ring critical point (rcp) in all species.