title: Vibronic Coupling Investigation to Compute Phosphorescence Spectra of Pt(II) Complexes.
abstract: The present paper reports a comprehensive quantum mechanical investigation on the luminescence properties of several mono- and dinuclear platinum(II) complexes. The electronic structures and geometric parameters are briefly analyzed together with the absorption bands of all complexes. In all cases agreement with experiment is remarkable. Next, emission (phosphorescence) spectra from the first triplet states have been investigated by comparing different computational approaches and taking into account also vibronic effects. Once again, agreement with experiment is good, especially using unrestricted electronic computations coupled to vibronic contributions. Together with the intrinsic interest of the results, the robustness and generality of the approach open the opportunity for computationally oriented chemists to provide accurate results for the screening of large targets which could be of interest in molecular materials design.
authors.affiliation: †Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.
authors.forename: Fanny
authors.initials: F
authors.lastname: Vazart
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.|‡Consiglio Nazionale delle Ricerche, Istituto di Chimica dei Composti, OrganoMetallici (CNR-ICCOM), UOS di Pisa, Via G. Moruzzi 1, 56124 Pisa, Italy.
authors.forename: Julien
authors.initials: J
authors.lastname: Bloino
authors.affiliation: †Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone