Electronic Structure, Photophysics, and Relaxation Dynamics of Charge Transfer Excited States in Boron−Nitrogen-Bridged Ferrocene-Donor Organic-Acceptor Compounds

2004 ◽  
Vol 108 (16) ◽  
pp. 3281-3291 ◽  
Author(s):  
M. D. Thomson ◽  
M. Novosel ◽  
H. G. Roskos ◽  
T. Müller ◽  
M. Scheibitz ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Excited States ◽  
Relaxation Dynamics ◽  
Organic Acceptor ◽  
Boron Nitrogen

scholarly journals New insight into the potential energy landscape and relaxation pathways of photoexcited aniline from CASSCF and XMCQDPT2 electronic structure calculations

2014 ◽  
Vol 16 (7) ◽  
pp. 3122-3133 ◽  
Author(s):  
Matthieu Sala ◽  
Oliver M. Kirkby ◽  
Stéphane Guérin ◽  
Helen H. Fielding
Keyword(s):  
Electronic Structure ◽  
Potential Energy ◽  
Excited States ◽  
Energy Landscape ◽  
Electronic Structure Calculations ◽  
Relaxation Dynamics ◽  
Potential Energy Landscape ◽  
Structure Calculations ◽  
Insight Into

New insight into the nonadiabatic relaxation dynamics of aniline following excitation to its first three singlet excited states, 11ππ*, 11π3s/πσ* and 21ππ*.

Electronic structure and spectra of (Cu2O)n–H2O complexes

2015 ◽  
Vol 17 (1) ◽  
pp. 428-433 ◽  
Author(s):  
Ioannis D. Petsalakis ◽  
Giannoula Theodorakopoulos ◽  
Jerry Whitten
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Surface Structure ◽  
Excited States ◽  
Electronic Excited States ◽  
Mesh Surface

(Cu2O)n clusters form nanobarrels with a square mesh surface structure. Low-lying charge-transfer electronic excited states of (Cu2O)n–H2O are determined.

scholarly journals Molecular Orbital Theory of the Electronic Structure of Organic Compounds IV. A CNDO/S-CI SCF MO Study on the Lower Electronic States of Large Molecules. Singlet-triplet Transitions of Dioxodiazacycloalkanes

1982 ◽  
Vol 37 (3) ◽  
pp. 232-237
Author(s):  
Horacio Grinberg ◽  
Julio Marañon ◽  
Oscar M. Sorarrain
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Molecular Orbital ◽  
Excited States ◽  
Intramolecular Charge Transfer ◽  
Electronic States ◽  
Solvation Energy ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Large Molecules

Abstract The semiempirical molecular orbital CNDO/S-CI spectral parameterization has been used to elucidate the lower triplet electronic states of a series of dioxodiazacycloalkanes. The 1 3 B2(n0π*) and 1 3 A2 (n0π*) triplet spectroscopic states involve intramolecular charge transfer from the oxygen to the carbon atom of the carbonyl group, which is supported by electron density calculations of these excited states. The solvation energy was incorporated in the calculations.

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>

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