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MPM Conference in Nantes, April 21 – 24, 2015
VIBRONIC EFFECTS ON RU DERIVATIVES: A (TD)DFT
INVESTIGATION
LATOUCHE CamilleA; Alberto BaiardiA; Julien BloinoA; Barone VincezoA
A) DREAMSlab, Scuola Normale Superiore di Pisa, Piazza dei Cavalieri, 7, Pisa, Italy ;
B)Consiglio Nazionale delle Ricerche, Istituto di Chimica dei Composti Organometallici (CNR-ICCOM),
UOS di Pisa, Via G. Moruzzi, 1 I-56124 Italy
Contact: camille.latouche@sns.it
The enhancement of the computational resources allows the investigation of the excited state
properties by computationally oriented chemists. Based on this statement, the properties originating
from this state have become a routine investigation at the electronic level. Furthermore these
examinations are now more accurate, especially thanks to the recent development in several codes of
the vibronic coupling where the vibrational aspect is taken into account in addition to the electronic
vertical energies. Therefore we investigate the Resonance Raman and Phosphorescence on Ru -bipy
and -terpy derivatives at the (TD)DFT B3PW91/LANL2DZ level of theory.1,2 Solvent effects and
anharmonicity have also been added in order to get the most accurate details.3
1
NormalizedIntensity
EXPERIMENTAL
COMPUTED
0.5
0
550
600
650
700
Wavelength(nm)
KEYWORDS:
TD-DFT;
RESONANCE RAMAN
750
LUMINESCENCE;
RUTHENIUM;
ANHARMONIC;
1
A. Baiardi, C. Latouche, J. Bloino, V. Barone, Dalton Trans. 43 (2014) 17610.
2
C. Latouche, A. Baiardi, V. Barone, J. Phys. Chem. B (2014) DOI: 10.1021/jp510589u.
V. Barone, J. Chem. Phys. 122 (2005) 14108.
3
VIBRONIC;