Journal
INORGANICA CHIMICA ACTA
Volume 361, Issue 14-15, Pages 4070-4076Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.ica.2008.03.051
Keywords
emission; nonlinear optics; cyclometallated iridium complexes; phenanthroline complexes; DFT/TDDFT calculations; X-ray diffraction
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Funding
- Ministero dell'Istruzione, dell'Universita e della Ricerca
- CNR [PROMO 2006]
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[Ir(cyclometallated 4,5-diphenyl-2-methyl-thiazole)(2)(5-R-1, 10-phenanthroline)][PF6] (R = CH3, NO2) complexes were prepared and fully characterized, the structure of the complex with 5-CH3-1, 10-phenanthroline being also determined by X-ray diffraction. The emission properties of both complexes have been investigated and their second-order nonlinear optical (NLO) response has been determined experimentally by the EFISH technique and found to be similar but slightly lower than that of related [Ir(ppy)(2)(5-R-1, 10-phenanthroline)][PF6] (ppy = cyclometallated 2-phenylpyridine), characterized by one of the highest second-order NLO response ever reported for a metal complex. In the complexes, SOS/TDDFT calculations show that the large and negative sign of the measured hyperpolarizability is mainly due to the significant contribution of rather intense MLCT transitions involving the phenanthroline as acceptor ligand. (C) 2008 Elsevier B.V. All rights reserved.
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