Structure and Electronic Properties of Biferrocene–TCNQ Charge-Transfer Complexes: Effects of Acceptors and Crystal Environment on the Mixed-Valence States

2003 ◽  
Vol 76 (12) ◽  
pp. 2321-2328 ◽  
Author(s):  
Tomoyuki Mochida ◽  
Shizue Yamazaki ◽  
Shinya Suzuki ◽  
Setsuko Shimizu ◽  
Hatsumi Mori
Keyword(s):  
Charge Transfer ◽  
Electronic Properties ◽  
Mixed Valence ◽  
Charge Transfer Complexes ◽  
Valence States

scholarly journals An overview of the cycloaddition chemistry of fulvenes and emerging applications

2019 ◽  
Vol 15 ◽  
pp. 2113-2132
Author(s):  
Ellen Swan ◽  
Kirsten Platts ◽  
Anton Blencowe
Keyword(s):  
Natural Products ◽  
Charge Transfer ◽  
Electronic Properties ◽  
Combinatorial Chemistry ◽  
Low Temperatures ◽  
Charge Transfer Complexes ◽  
Reference Source ◽  
Materials Chemistry ◽  
Dynamic Combinatorial Chemistry ◽  
Cyclic Adducts

The unusual electronic properties and unique reactivity of fulvenes have interested researchers for over a century. The propensity to form dipolar structures at relatively low temperatures and to participate as various components in cycloaddition reactions, often highly selectively, makes them ideal for the synthesis of complex polycyclic carbon scaffolds. As a result, fulvene cycloaddition chemistry has been employed extensively for the synthesis of natural products. More recently, fulvene cycloaddition chemistry has also found application to other areas including materials chemistry and dynamic combinatorial chemistry. This highlight article discusses the unusual properties of fulvenes and their varied cycloaddition chemistry, focussing on applications in organic and natural synthesis, dynamic combinatorial chemistry and materials chemistry, including dynamers, hydrogels and charge transfer complexes. Tables providing comprehensive directories of fulvene cycloaddition chemistry are provided, including fulvene intramolecular and intermolecular cycloadditions complete with reactant partners and their resulting cyclic adducts, which provide a useful reference source for synthetic chemists working with fulvenes and complex polycyclic scaffolds.

Structure and electronic properties of TTF bisannulated 24-crown-8 charge transfer complexes

1999 ◽  
Vol 102 (1-3) ◽  
pp. 1599-1600 ◽  
Author(s):  
Y. Abe ◽  
T. Akutagawa ◽  
T. Hasegawa ◽  
T. Nakamura ◽  
K. Sugiura ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Electronic Properties ◽  
Charge Transfer Complexes

Composition-dependent charge transfer and phase separation in the V1−xRexO2 solid solution

2017 ◽  
Vol 46 (5) ◽  
pp. 1606-1617 ◽  
Author(s):  
D. Mikhailova ◽  
N. N. Kuratieva ◽  
Y. Utsumi ◽  
A. A. Tsirlin ◽  
A. M. Abakumov ◽  
...  
Keyword(s):  
Solid Solution ◽  
Phase Separation ◽  
Charge Transfer ◽  
Single Phase ◽  
Mixed Valence ◽  
Valence States

The V1−xRexO2 solid solution with 0.03 < x ≤ 0.15 undergoes below 1000 K a phase separation to two isostructural phases with mixed-valence states Re4+/Re6+, while only a single phase exists for x ≤ 0.03 and x ≥ 0.30 with Re6+ and Re4+, respectively.

Nucleation Control-Triggering Cocrystal Polymorphism of Charge-Transfer Complexes Differing in Physical and Electronic Properties

2020 ◽  
Vol 12 (17) ◽  
pp. 19718-19726 ◽  
Author(s):  
Jianqun Jin ◽  
Shanyu Wu ◽  
Yudong Ma ◽  
Caiqiao Dong ◽  
Wei Wang ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Electronic Properties ◽  
Charge Transfer Complexes

scholarly journals Structural and Electronic Properties of Polyoxovanadoborates Containing the [V12B18O60] Core in Different Mixed Valence States

Inorganics ◽  
2015 ◽  
Vol 3 (3) ◽  
pp. 309-331 ◽  
Author(s):  
Patricio Hermosilla-Ibáñez ◽  
Karina Muñoz-Becerra ◽  
Verónica Paredes-García ◽  
Eric Fur ◽  
Evgenia Spodine ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Mixed Valence ◽  
Valence States ◽  
Structural And Electronic Properties

scholarly journals Toward Modeling Charge-Defect Reactions at the Atomistic Level

2008 ◽  
Vol 1104 ◽  
Author(s):  
Steve Valone
Keyword(s):  
Charge Transfer ◽  
Mixed Valence ◽  
Integer Number ◽  
Total System ◽  
Nuclear Fuels ◽  
Individual Site ◽  
Valence States ◽  
Defect Reactions ◽  
Charge States ◽  
Charge Defect

AbstractDefect reactions involving charged species are commonplace in nuclear fuels fabrication and burn-up. Even the simplest of these fuels, uranium dioxide (UO2), typically involves the nominal charge states of +3, +4, and +5 or +6 in U and -1 and -2 states in O. Simulations that attempt to model evolutionary processes in the fuels require tracking changes among these charge states. At the atomistic level, modeling defect reactions poses a particularly vexing problem. Typical potential energy surfaces do not have this type of physical phenomena built into them. Those models that do attempt to model charge-defect reactions do not have especially strong physical bases for the models. For instance, most do not obey established limits of charge behavior at dissociation or lack internal consistency. This work presents substantial generalizations to earlier work of Perdew et al. No matter the size of the system, total system hamiltonians can be decomposed into subsystem or site hamiltonians and coulombic interactions. Site hamiltonians can be evaluated in a spectral representation, once an integer number of electrons are assigned. For both pair and individual site hamiltonians a dilemma emerges in that many sites are better understood as possessing a fractional charge. The dilemma is how to weight the site integer-charge states in a physically consistent manner. One approach to solving the dilemma results in two distinct charge-dependent energy contributions emerge, arising from intra- and inter-subsystem charge transfer. Further analysis results in a model of the intra-subsystem charge-transfer that can accommodate the mixed valence states of either U or O in nuclear fuels. Mixed valence properties add complications to the model that originate in the phenomenological fact that it typically requires different amounts of energy to increase or decrease charge. As a result of the inherent complexity one has the option of using multiple charges, a concept with strong ties to shell models, or modeling parameters not directly related to charge as functions of charge. This latter approach is illustrated by invoking a minimization principle that does preserve the important dissociation limits of Perdew et al., in order to complete the model.

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