[Ir(ppy)2(5-R-1,10-phen)][PF6] (ppy = cyclometallated 2-phenylpyridine, phen = phenanthroline, R = H, Me, NMe2, NO2) and [Ir(ppy)2(4-R′,7-R′-1,10-phen)][PF6] (R′ = Me, Ph) complexes are characterized by one of the highest second order NLO response (measured by the EFISH technique) reported for a metal complex, mainly due (as suggested by a theoretical SOS-TDDFT investigation) to MLCT processes from the ppy–Ir based moiety acting as donor push system to π* orbitals of phen, acting as an acceptor pull system; the good transparency to the second harmonic emission renders these NLO-phores appealing as building blocks for molecular materials with second harmonic generation.
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