Vibronic Coupling Investigation to Compute Phosphorescence Spectra of Pt(II) Complexes
Fanny Vazart1, Camille Latouche1, Julien Bloino1,2
1†Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.
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.
More Related Videos
Related Concept Videos
Variables Affecting Phosphorescence and Fluorescence
UV–Vis Spectroscopy: Molecular Electronic Transitions
Photoluminescence: Applications
Fluorescence and Phosphorescence: Instrumentation
UV–Vis Spectroscopy of Conjugated Systems
One of the factors influencing λmax is the extent of conjugation in...
Photoluminescence: Fluorescence and Phosphorescence
A pair of electrons in a...


