title: Virtual Eyes Designed for Quantitative Spectroscopy of Inorganic Complexes: Vibronic Signatures in the Phosphorescence Spectra of Terpyridine Derivatives.
abstract: Herein we report phosphorescence computations on several ruthenium terpyridine derivatives including all of the contributions modulating vibronic transitions at the harmonic level by means of an extension of our virtual multifrequency spectrometer from organic molecules to organometallic compounds. It turns out that the computed emission (phosphorescence) spectra are in very good agreement with the observed ones, leading to quantitative agreement for both the band positions and the overall shape of the whole spectrum. Together with the intrinsic interest of the studied molecules, this work paves the route toward integrated experimental and computational studies of inorganic complexes that couple reliability, generality, and also feasibility for nonspecialists.
authors.affiliation: Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.
authors.forename: Camille
authors.initials: C
authors.lastname: Latouche
authors.affiliation: Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.
authors.forename: Alberto
authors.initials: A
authors.lastname: Baiardi
authors.affiliation: Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone