Electron-Transfer Processes in Metal-Free Tetraferrocenylporphyrin. Understanding Internal Interactions To Access Mixed-Valence States Potentially Useful for Quantum Cellular Automata

2009 ◽  
Vol 131 (41) ◽  
pp. 14969-14978 ◽  
Author(s):  
Victor N. Nemykin ◽  
Gregory T. Rohde ◽  
Christopher D. Barrett ◽  
Ryan G. Hadt ◽  
Claudia Bizzarri ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Cellular Automata ◽  
Mixed Valence ◽  
Quantum Cellular Automata ◽  
Metal Free ◽  
Transfer Processes ◽  
Valence States ◽  
Electron Transfer Processes

Earth-Abundant Cobalt based photocatalyst: Visible light induced direct (Het)Arene C-H arylation and CO2 capture

2022 ◽  
Author(s):  
Pooja Rana ◽  
Bhawna Kaushik ◽  
Rashmi Gaur ◽  
Sriparna Dutta ◽  
Sneha Yadav ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Visible Light ◽  
Noble Metal ◽  
Co2 Capture ◽  
Room Temperature ◽  
Single Electron Transfer ◽  
Metal Free ◽  
Transfer Processes ◽  
Earth Abundant ◽  
Electron Transfer Processes

In this work, we have reported a noble metal free heterogeneous photocatalyst to carry out direct (Het)Arene C-H arylation and solvent-free CO2 capture via single-electron transfer processes at room temperature...

Switchable Electron-Transfer Processes in a Mixed-Valence, Kinetically Locked, Trinuclear RuII Metallamacrocycle

2004 ◽  
Vol 116 (30) ◽  
pp. 4028-4031 ◽  
Author(s):  
Naz Shan ◽  
Steven J. Vickers ◽  
Harry Adams ◽  
Michael D. Ward ◽  
Jim A. Thomas
Keyword(s):  
Electron Transfer ◽  
Mixed Valence ◽  
Transfer Processes ◽  
Electron Transfer Processes

Switchable Electron-Transfer Processes in a Mixed-Valence, Kinetically Locked, Trinuclear RuII Metallamacrocycle

2004 ◽  
Vol 43 (30) ◽  
pp. 3938-3941 ◽  
Author(s):  
Naz Shan ◽  
Steven J. Vickers ◽  
Harry Adams ◽  
Michael D. Ward ◽  
Jim A. Thomas
Keyword(s):  
Electron Transfer ◽  
Mixed Valence ◽  
Transfer Processes ◽  
Electron Transfer Processes

Self-trapping of charge polarized states in four-dot molecular quantum cellular automata: bi-electronic tetrameric mixed-valence species

2015 ◽  
Vol 87 (3) ◽  
pp. 271-282 ◽  
Author(s):  
Boris Tsukerblat ◽  
Andrew Palii ◽  
Juan Modesto Clemente-Juan
Keyword(s):  
Cellular Automata ◽  
Mixed Valence ◽  
Coulomb Repulsion ◽  
Triplet States ◽  
Quantum Cellular Automata ◽  
Spin Singlet ◽  
Self Trapping ◽  
Binary Information ◽  
Spin Triplet ◽  
Electron Transfer Processes

AbstractOur interest in this article is prompted by the problem of the vibronic self-trapping of charge polarized states in the four-dot molecular quantum cellular automata (mQCA), a paradigm for nanoelectronics, in which binary information is encoded in charge configuration of the mQCA cell. We report the evaluation of the electronic states and the adiabatic potentials of mixed-valence (MV) systems in which two electrons (or holes) are shared among four sites. These systems are exemplified by the two kinds of tetra–ruthenium (2Ru(II)+ 2Ru(III)) clusters (assembled as two coupled Creutz–Taube dimers) for which molecular implementation of mQCA was proposed. The tetra–ruthenium clusters include two holes shared among four sites and correspondingly we employ the model which takes into account the electron transfer processes as well as the Coulomb repulsion in the different instant positions of localization. The vibronic self-trapping is considered within the conventional vibronic Piepho, Krausz and Schatz (PKS) model adapted to the bi-electronic MV species with the square topology. This leads to a complicated vibronic problems (21A1g + 1B1g + 1B2g + 1Eu) ⊗ (b1g + eu) and (3A2g + 3B1g + 23Eu) ⊗ (b1g + eu) for spin-singlet and spin-triplet states correspondingly. The adiabatic potentials are evaluated with account for the low lying Coulomb levels in which the antipodal sites are occupied, the case just actual for utilization in mQCA. The conditions for the vibronic localization in spin-singlet and spin-triplet states are revealed in terms of the two actual transfer pathways parameters and strength of the vibronic coupling.

COMPUTATIONAL STUDY OF BRIDGE-MEDIATED INTERVALENCE ELECTRON TRANSFER II: COUPLINGS IN DIFFERENT METALLOCENE COMPLEXES

2012 ◽  
Vol 11 (06) ◽  
pp. 1341-1356 ◽  
Author(s):  
YINXI YU ◽  
HAOBIN WANG ◽  
SHAOWEI CHEN
Keyword(s):  
Electron Transfer ◽  
Density Functional ◽  
Computational Study ◽  
Mixed Valence ◽  
Functional Theory ◽  
Transfer Processes ◽  
Mediated Electron Transfer ◽  
Bridge Structures ◽  
Electron Transfer Processes ◽  
The Relationship

The constrained density functional theory (CDFT) was used to study bridge-mediated electron transfer processes in mixed-valence systems with two identical metallocene (cobaltocene, ruthenocene, and nickelocene) moieties linked by various bridge structures. Based on the electronic coupling matrix elements obtained from the CDFT calculations, the relationship between the bridge linkage and the effectiveness of intervalence transfer was discussed.

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