Abstract
Quantum chemical simulation of the inter-ring haptotropic rearrangement (IHR) in iridium naphthalene complexes [η4-Ir(C10H8)L2]+ (L = PH3, PMe3, PPh3) involving migration of organometallic group from one of the aromatic ring to the other, was performed using the PBE density functional method with the TZV2p basis set for valence electrons and the relativistic SBK-JC pseudopotentials for the core electrons. The structures of the transition states and intermediates were studied. The IHR proceeds at the periphery of the naphthalene ligand. All transition states have reduced symmetry and hapticity compared with the initial complexes. The calculated thermodynamic parameters of the IHR are in agreement with the NMR data for the related iridium complex of ethylnaphthalene [η4-Ir(2-ethylnaphthalene)L2]+A−, L = PPh3, A = SbF6, k ≈ 6·10−4 s−1, ΔG≠283 K ≈ 21 kcal mol−1).
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