Electronic Structure and Excited States of Rhenium(I) Amido and Phosphido Carbonyl−Bipyridine Complexes Studied by Picosecond Time-Resolved IR Spectroscopy and DFT Calculations

2006 ◽  
Vol 45 (24) ◽  
pp. 9789-9797 ◽  
Author(s):  
Anders Gabrielsson ◽  
Michael Busby ◽  
Pavel Matousek ◽  
Michael Towrie ◽  
Eva Hevia ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ir Spectroscopy ◽  
Dft Calculations ◽  
Excited States ◽  
Time Resolved

Solvent Dependence of Structural Dynamics and Spin-flip Processes in 3,4,5-tri(9H-carbazole-9-yl)benzonitrile (ortho-3CzBN)

2020 ◽  
Author(s):  
Masaki Saigo ◽  
Kiyoshi Miyata ◽  
Hajime Nakanotani ◽  
Chihaya Adachi ◽  
Ken Onda
Keyword(s):  
Dft Calculations ◽  
Excited States ◽  
Structural Changes ◽  
Photophysical Properties ◽  
Delayed Fluorescence ◽  
Time Resolved ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Solvent Dependence ◽  
Acetonitrile Solutions

We have investigated the solvent-dependence of structural changes along with intersystem crossing of a thermally activated delayed fluorescence (TADF) molecule, 3,4,5-tri(9H-carbazole-9-yl)benzonitrile (o-3CzBN), in toluene, tetrahydrofuran, and acetonitrile solutions using time-resolved infrared (TR-IR) spectroscopy and DFT calculations. We found that the geometries of the S1 and T1 states are very similar in all solvents though the photophysical properties mostly depend on the solvent. In addition, the time-dependent DFT calculations based on these geometries suggested that the thermally activated delayed fluorescence process of o-3CzBN is governed more by the higher-lying excited states than by the structural changes in the excited states.<br>

Solvent Dependence of Structural Dynamics and Spin-flip Processes in 3,4,5-tri(9H-carbazole-9-yl)benzonitrile (ortho-3CzBN)

2020 ◽  
Author(s):  
Masaki Saigo ◽  
Kiyoshi Miyata ◽  
Hajime Nakanotani ◽  
Chihaya Adachi ◽  
Ken Onda
Keyword(s):  
Dft Calculations ◽  
Excited States ◽  
Structural Changes ◽  
Photophysical Properties ◽  
Delayed Fluorescence ◽  
Time Resolved ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Solvent Dependence ◽  
Acetonitrile Solutions

We have investigated the solvent-dependence of structural changes along with intersystem crossing of a thermally activated delayed fluorescence (TADF) molecule, 3,4,5-tri(9H-carbazole-9-yl)benzonitrile (o-3CzBN), in toluene, tetrahydrofuran, and acetonitrile solutions using time-resolved infrared (TR-IR) spectroscopy and DFT calculations. We found that the geometries of the S1 and T1 states are very similar in all solvents though the photophysical properties mostly depend on the solvent. In addition, the time-dependent DFT calculations based on these geometries suggested that the thermally activated delayed fluorescence process of o-3CzBN is governed more by the higher-lying excited states than by the structural changes in the excited states.<br>

Direct Observation of 1,2-Hydrogen Migration in the Excited States of Alkyl Diazo Esters by Ultrafast Time Resolved IR Spectroscopy

2010 ◽  
Vol 132 (7) ◽  
pp. 2126-2127 ◽  
Author(s):  
Gotard Burdzinski ◽  
Yunlong Zhang ◽  
Peter Selvaraj ◽  
Michel Sliwa ◽  
Matthew S. Platz
Keyword(s):  
Ir Spectroscopy ◽  
Excited States ◽  
Direct Observation ◽  
Time Resolved ◽  
Hydrogen Migration ◽  
Diazo Esters
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