The electronic structure and charge transfer excited states of the endohedral trimetallic nitride C80 (Ih) fullerenes–Zn-tetraphenyl porphyrin dyads

2015 ◽  
Vol 17 (8) ◽  
pp. 5832-5839 ◽  
Author(s):  
Luis Basurto ◽  
Fatemeh Amerikheirabadi ◽  
Rajendra Zope ◽  
Tunna Baruah
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Charge Transfer ◽  
Excited States ◽  
Tetraphenyl Porphyrin

Replacing C60 or C70 by an M3N@C80 (M = Sc, Y) in co-facial dyads with ZnTPP increases charge transfer excited state energies.

scholarly journals Interplay Between Locally Excited and Charge Transfer States Governs the Photoswitching Mechanism in Fluorescent Protein Dreiklang

2020 ◽  
Author(s):  
TIRTHENDU SEN ◽  
Yingying Ma ◽  
Igor Polyakov ◽  
Bella Grigorenko ◽  
Alexander Nemukhin ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Charge Transfer ◽  
Excited States ◽  
Fluorescent Protein ◽  
Locally Excited ◽  
Structure And Dynamics ◽  
Dynamics Simulations ◽  
A Charge ◽  
High Level

<div>We present the results of high-level electronic structure and dynamics simulations</div><div>of the photoactive protein Dreiklang. With the goal to understand the details of</div><div>Dreiklang's photocycle, we carefully characterize the excited states of the ON- and</div><div>OFF-forms of Dreiklang. The key ?nding of our study is the existence of a lowlying</div><div>excited state of a charge-transfer (CT) character in the neutral ON form and</div><div>that population of this state, which is nearly isoenergetic with the locally excited</div><div>(LE) bright state, initiates series of steps ultimately leading to the formation of</div><div>the hydrated dark chromophore (OFF state). These results allow us to re?ne the</div><div>mechanistic picture of the Dreiklang's photocycle and photoactivation.</div>

scholarly journals Interplay Between Locally Excited and Charge Transfer States Governs the Photoswitching Mechanism in Fluorescent Protein Dreiklang

2020 ◽  
Author(s):  
TIRTHENDU SEN ◽  
Yingying Ma ◽  
Igor Polyakov ◽  
Bella Grigorenko ◽  
Alexander Nemukhin ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Charge Transfer ◽  
Excited States ◽  
Fluorescent Protein ◽  
Locally Excited ◽  
Structure And Dynamics ◽  
Dynamics Simulations ◽  
A Charge ◽  
High Level

<div>We present the results of high-level electronic structure and dynamics simulations</div><div>of the photoactive protein Dreiklang. With the goal to understand the details of</div><div>Dreiklang's photocycle, we carefully characterize the excited states of the ON- and</div><div>OFF-forms of Dreiklang. The key ?nding of our study is the existence of a lowlying</div><div>excited state of a charge-transfer (CT) character in the neutral ON form and</div><div>that population of this state, which is nearly isoenergetic with the locally excited</div><div>(LE) bright state, initiates series of steps ultimately leading to the formation of</div><div>the hydrated dark chromophore (OFF state). These results allow us to re?ne the</div><div>mechanistic picture of the Dreiklang's photocycle and photoactivation.</div>

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...

A hybridized local and charge transfer excited state for solution-processed non-doped green electroluminescence based on oligo(p-phenyleneethynylene)

2020 ◽  
Vol 8 (24) ◽  
pp. 8047-8060
Author(s):  
Hakan Usta ◽  
Dilek Alimli ◽  
Resul Ozdemir ◽  
Emine Tekin ◽  
Fahri Alkan ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Excited States ◽  
Solution Processed

A novel oligo(p-phenyleneethynylene)-based hot-exciton molecule with hybridized local and charge transfer (HLCT) excited states was developed to yield high radiative exciton yields in OLEDs.

A density functional theory and spectroscopic study of intramolecular quenching of metal-to-ligand charge-transfer excited states in some mono-bipyridine ruthenium(II) complexes

2014 ◽  
Vol 92 (10) ◽  
pp. 996-1009 ◽  
Author(s):  
Shivnath Mazumder ◽  
Ryan A. Thomas ◽  
Richard L. Lord ◽  
H. Bernhard Schlegel ◽  
John F. Endicott
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Charge Transfer ◽  
Excited States ◽  
Lower Energy ◽  
Density Functional ◽  
Dimethyl Sulfide ◽  
Intramolecular Electron Transfer ◽  
Functional Theory ◽  
Ligand Charge Transfer

The complexes [Ru(NCCH3)4bpy]2+ and [Ru([14]aneS4)bpy]2+ ([14]aneS4 = 1,4,8,11-tetrathiacyclotetradecane, bpy = 2,2′-bipyridine) have similar absorption and emission spectra but the 77 K metal-to-ligand charge-transfer (MLCT) excited state emission lifetime of the latter is less than 0.3% that of the former. Density functional theory modeling of the lowest energy triplet excited states indicates that triplet metal centered (3MC) excited states are about 3500 cm−1 lower in energy than their 3MLCT excited states in both complexes. The differences in excited state lifetimes arise from a much larger coordination sphere distortion for [Ru(NCCH3)4bpy]2+ and the associated larger reorganizational barrier for intramolecular electron transfer. The smaller ruthenium ligand distortions of the [Ru([14]aneS4)bpy]2+ complex are apparently a consequence of stereochemical constraints imposed by the macrocyclic [14]aneS4 ligand, and the 3MC excited state calculated for the unconstrained [Ru(S(CH3)2)4bpy]2+ complex (S(CH3)2 = dimethyl sulfide) is distorted in a manner similar to that of [Ru(NCCH3)4bpy]2+. Despite the lower energy calculated for its 3MC than 3MLCT excited state, [Ru(NCCH3)4bpy]2+ emits strongly in 77 K glasses with an emission quantum yield of 0.47. The emission is biphasic with about a 1 μs lifetime for its dominant (86%) emission component. The 405 nm excitation used in these studies results in a significant amount of photodecomposition in the 77 K glasses. This is a temperature-dependent biphotonic process that most likely involves the bipyridine-radical anionic moiety of the 3MLCT excited state. A smaller than expected value found for the radiative rate constant is consistent with a lower energy 3MC than 3MLCT state.

scholarly journals Photoluminescence of Pentavalent Uranyl Amide Complexes

2021 ◽  
Author(s):  
Fabrizio Ortu ◽  
simon Randall ◽  
David J. Moulding ◽  
Adam woodward ◽  
Karsten Meyer ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Charge Transfer ◽  
Synthesis And Characterization ◽  
New Family ◽  
Theoretical Investigations ◽  
Charge Transfer Transitions ◽  
Uv Visible ◽  
First Time

We report the synthesis and characterization of a new family of pentavalent uranyl amide complexes, supported also by photoluminescence and theoretical investigations. These studies reveal for the first time that the UV-visible emission of uranyl(V) is an admixture of charge transfer transitions accompanied by vibronic coupling of the quartet excited state with uranyl oxo and amide vibrations, thereby offering new insights into the electronic structure of the reactive uranyl(V)

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