Molecular-engineered [Ir(Fppy)2(Mepic)] towards efficient blue-emission

2015 ◽  
Vol 39 (8) ◽  
pp. 6367-6376 ◽  
Author(s):  
Kassio P. S. Zanoni ◽  
Akitaka Ito ◽  
Neyde Y. Murakami Iha
Keyword(s):  
Excited State ◽  
Quantum Yield ◽  
Emission Band ◽  
Blue Emission ◽  
Molecular Engineering ◽  
Band Shape ◽  
Td Dft ◽  
Franck Condon ◽  
Shape Analyses

A photophysical investigation of [Ir(Fppy)2(Mepic)] using TD-DFT and Franck–Condon emission band shape analyses revealed successful molecular engineering towards an intensified blue emission, with phosphorescence from a mixed 3MLCT-LCIr(Fppy)→Fppy/3LLCTFppy→Mepic excited state and an impressive unitary quantum yield.

scholarly journals Detailed analysis of the vibronic structure of phenetole in its first excited state and ionic ground state

2019 ◽  
Vol 25 (1) ◽  
pp. 142-156 ◽  
Author(s):  
Niklas Helle ◽  
Immo Hintelmann ◽  
Jürgen Grotemeyer
Keyword(s):  
Excited State ◽  
Ground State ◽  
Bending Vibration ◽  
Vibronic Structure ◽  
Td Dft ◽  
First Excited State ◽  
Electronically Excited ◽  
Mati Spectroscopy ◽  
Adiabatic Ionization Energy ◽  
Franck Condon

The vibronic structure of the first electronically excited state S1 and ionic ground state D0 of phenetole has been investigated by means of resonance enhanced multi photon ionization (REMPI) and mass analyzed threshold ionization (MATI) spectroscopy. The vibronic levels were assigned with the aid of quantum chemical calculations at the (TD)DFT level of theory and a multidimensional Franck-Condon approach. The S1 excitation energy of phenetole has been determined to be 36370 ± 4 cm−1 (4.5093 ± 0.0005 eV). The adiabatic ionization energy was determined to be 65665 ± 7 cm−1 (8.1415 ± 0.0008 eV). The vibronic structure has been analyzed whereby the in-plane bending vibration νbend shows high activity in the first excited state but is more pronounced in the ionic ground state. Moreover, a strong Duschinsky rotation effect can be observed for several D0←S1 transitions that causes violations of the Δv = 0 propensity rule.

scholarly journals Luminescence properties of [Ir(C^N)2(N^N)]+ complexes: relations between DFT computation results and emission band-shape analysis data

RSC Advances ◽  
2021 ◽  
Vol 11 (47) ◽  
pp. 29308-29322
Author(s):  
Andrzej Kapturkiewicz ◽  
Anna Kamecka
Keyword(s):  
Shape Analysis ◽  
Emission Band ◽  
Analysis Data ◽  
Luminescence Properties ◽  
Band Shape ◽  
Nice Agreement ◽  
Shape Analyses

For two series of [Ir(C^N)2(N^N)]+ luminophores, the computed DFT quantities remain in nice agreement with those available from the emission band-shape analyses.

scholarly journals Exploring the Franck-Condon region of a photoexcited charge transfer complex in solution to interpret femtosecond stimulated Raman spectroscopy: excited state electronic structure methods to unveil non-radiative pathways

2021 ◽  
Author(s):  
Federico Coppola ◽  
Paola Cimino ◽  
Umberto Raucci ◽  
Maria Gabriella Chiariello ◽  
Alessio Petrone ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Electronic Structure ◽  
Excited State ◽  
Charge Transfer ◽  
Charge Transfer Complex ◽  
Main Role ◽  
Photoinduced Charge Transfer ◽  
Electronic Structure Methods ◽  
Franck Condon ◽  
Photoinduced Charge

We present electronic structure methods to unveil non-radiative pathways of photoinduced charge transfer (CT) reactions that play a main role in photophysics and light harvesting technologies. A prototypical π-stacked molecular...

scholarly journals Corrigendum to: The room temperature emission band shape of the lowest energy chlorophyll spectral form of LHCI (FEBS 27430)

FEBS Letters ◽  
2003 ◽  
Vol 549 (1-3) ◽  
pp. 181-181 ◽  
Author(s):  
Robert C Jennings ◽  
Flavio M. Garlaschi ◽  
Tomas Morosinotto ◽  
Enrico Engelmann ◽  
Giuseppe Zucchelli
Keyword(s):  
Emission Band ◽  
Room Temperature ◽  
Spectral Form ◽  
Band Shape

TD-DFT Assessment of the Excited State Intramolecular Proton Transfer in Hydroxyphenylbenzimidazole (HBI) Dyes

2014 ◽  
Vol 119 (6) ◽  
pp. 2180-2192 ◽  
Author(s):  
Ymène Houari ◽  
Siwar Chibani ◽  
Denis Jacquemin ◽  
Adèle D. Laurent
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Intramolecular Proton Transfer ◽  
Td Dft

Excited State Geometries and Vertical Emission Energies of Solvated Dyes for DSSC: A PCM/TD-DFT Benchmark Study

2014 ◽  
Vol 10 (9) ◽  
pp. 3925-3933 ◽  
Author(s):  
Caterina Bernini ◽  
Lorenzo Zani ◽  
Massimo Calamante ◽  
Gianna Reginato ◽  
Alessandro Mordini ◽  
...  
Keyword(s):  
Excited State ◽  
Benchmark Study ◽  
Td Dft
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