Abstract
Combination of optical and electrochemical methods provided first experimental estimate of both HOMO and LUMO relative energies and HOMO–LUMO gap in organometallic π-complexes. Energies of redox and optical HOMO-to-LUMO electron transitions in (π-L) 2MX 2 (Ti, Zr, Hf) linearly correlate viz. E LMCT∝ ΔE redox, E em(0–0)∝ ΔE redox. Replacement of Cl − with Me − σ-ligands increases the HOMO–LUMO gap, predominantly, by destabilization introduced in the LUMO via Me-ligands; that is experimental justification for a hypothesis by Harrigan et al. [J. Organomet. Chem. 81 (1974) 79]. Effect of introduction of larger π-ligands and a bridging group is progressive reduction of frontier orbitals energy gap.
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