title: Cyclometallated iridium(III) complexes with substituted 1,10-phenanthrolines: a new class of highly active organometallic second order NLO-phores with excellent transparency with respect to second harmonic emission.
abstract: [Ir(ppy)(2)(5-R-1,10-phen)][PF(6)] (ppy = cyclometallated 2-phenylpyridine, phen = phenanthroline, R = H, Me, NMe(2), NO(2)) and [Ir(ppy)(2)(4-R',7-R'-1,10-phen)][PF(6)] (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 pi* 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.
authors.affiliation: Dip CIMA, Università di Milano, UdR dell'INSTM di Milano, via Venezian 21, I-20133 Milano, Italy.
authors.forename: Claudia
authors.initials: C
authors.lastname: Dragonetti
authors.forename: Stefania
authors.initials: S
authors.lastname: Righetto
authors.forename: Dominique
authors.initials: D
authors.lastname: Roberto
authors.forename: Renato
authors.initials: R
authors.lastname: Ugo
authors.forename: Adriana
authors.initials: A
authors.lastname: Valore
authors.forename: Simona
authors.initials: S
authors.lastname: Fantacci
authors.forename: Antonio
authors.initials: A
authors.lastname: Sgamellotti
authors.forename: Filippo
authors.initials: F
authors.lastname: De Angelis