Charge Transport Properties in Discotic Liquid Crystals:  A Quantum-Chemical Insight into Structure−Property Relationships

2004 ◽  
Vol 126 (10) ◽  
pp. 3271-3279 ◽  
Author(s):  
Vincent Lemaur ◽  
Demetrio A. da Silva Filho ◽  
Veaceslav Coropceanu ◽  
Matthias Lehmann ◽  
Yves Geerts ◽  
...  
Keyword(s):  
Liquid Crystals ◽  
Charge Transport ◽  
Transport Properties ◽  
Quantum Chemical ◽  
Discotic Liquid Crystals ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Insight Into

Influence of Structural Organization On Optical and Transport Properties in Organic Materials

1999 ◽  
Vol 598 ◽  
Author(s):  
J. Cornil ◽  
J.Ph. Calbert ◽  
D. Beljonne ◽  
D.A. Dos Santos ◽  
J.L. Bredas
Keyword(s):  
Transport Properties ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Structural Organization ◽  
Conjugated Oligomers ◽  
Structure Property ◽  
Chain Packing ◽  
Crystalline Phases ◽  
Structure Property Relationships ◽  
Insight Into

ABSTRACTCorrelated quantum-chemical calculations performed on supermolecular structures, i.e., on clusters made of several oligomer chains in interaction, provide insight into structure-property relationships in well-organized molecular films. This supermolecular approach is applied to crystalline phases of two prototypical conjugated oligomers and shows that variations in chain packing can lead to dramatically different optical (Davydov) splittings and carrier mobilities. Optimal chain organizations for various types of devices are discussed.

Crystal and electronic structure of the new ternary phosphide Ho5Pd19P12

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Olha Zhak ◽  
Oksana Karychort ◽  
Volodymyr Babizhetskyy ◽  
Chong Zheng
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Structure Property ◽  
X Ray Diffraction ◽  
Structure Property Relationships ◽  
Metallic Bonding ◽  
Crystal And Electronic Structure ◽  
Insight Into

Abstract The title compound was prepared from the pure elements by sintering. The crystal structure was investigated by means of powder X-ray diffraction data. Ho5Pd19P12 exhibits the hexagonal Ho5Ni19P12-type structure with space group P 6 ‾ 2 m $P‾{6}2m$ , a = 13.1342(2), c = 3.9839(1) Å, R I = 0.060, R p = 0.080. The crystal structure can be described as a combination of two types of the structural units, [HoPd6P3] and [Ho3Pd10P6], respectively, mutually displaced by 1/2 along the crystallographic c axis. Quantum chemical calculations have been performed to analyze the electronic structure and provide deeper insight into the structure-property relationships. The results of the quantum chemical calculations indicate that the material features metallic bonding between Ho and Pd and covalent bonding between Pd and P.

scholarly journals Towards low-energy-light-driven bistable photoswitches: ortho-fluoroaminoazobenzenes

2021 ◽  
Author(s):  
Kim Kuntze ◽  
Jani Viljakka ◽  
Evgenii Titov ◽  
Zafar Ahmed ◽  
Elina Kalenius ◽  
...  
Keyword(s):  
Visible Light ◽  
Excited States ◽  
Quantum Chemical ◽  
Low Energy ◽  
Living Systems ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Thermal Stability Of ◽  
Insight Into ◽  
Cis Isomer

Abstract Thermally stable photoswitches that are driven with low-energy light are rare, yet crucial for extending the applicability of photoresponsive molecules and materials towards, e.g., living systems. Combined ortho-fluorination and -amination couples high visible-light absorptivity of o-aminoazobenzenes with the extraordinary bistability of o-fluoroazobenzenes. Herein, we report a library of easily accessible o-aminofluoroazobenzenes and establish structure–property relationships regarding spectral qualities, visible light isomerization efficiency and thermal stability of the cis-isomer with respect to the degree of o-substitution and choice of amino substituent. We rationalize the experimental results with quantum chemical calculations, revealing the nature of low-lying excited states and providing insight into thermal isomerization. The synthesized azobenzenes absorb at up to 600 nm and their thermal cis-lifetimes range from milliseconds to months. The most unique example can be driven from trans to cis with any wavelength from UV up to 595 nm, while still exhibiting a thermal cis-lifetime of 81 days.

Ambipolar Charge Transport Properties of Naphthophenanthridine Discotic Liquid Crystals

2021 ◽  
Author(s):  
Marichandran Vadivel ◽  
Shikha Singh ◽  
Dharmendra Pratap Singh ◽  
V.A. Raghunathan ◽  
Sandeep Kumar
Keyword(s):  
Liquid Crystals ◽  
Charge Transport ◽  
Transport Properties ◽  
Discotic Liquid Crystals

scholarly journals Towards low-energy-light-driven bistable photoswitches: ortho-fluoroaminoazobenzenes

2021 ◽  
Author(s):  
Kim Kuntze ◽  
Jani Viljakka ◽  
Evgenii Titov ◽  
Zafar Ahmed ◽  
Elina Kalenius ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Visible Light ◽  
Excited States ◽  
Quantum Chemical ◽  
Low Energy ◽  
Living Systems ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Thermal Stability Of ◽  
Insight Into

AbstractThermally stable photoswitches that are driven with low-energy light are rare, yet crucial for extending the applicability of photoresponsive molecules and materials towards, e.g., living systems. Combined ortho-fluorination and -amination couples high visible light absorptivity of o-aminoazobenzenes with the extraordinary bistability of o-fluoroazobenzenes. Herein, we report a library of easily accessible o-aminofluoroazobenzenes and establish structure–property relationships regarding spectral qualities, visible light isomerization efficiency and thermal stability of the cis-isomer with respect to the degree of o-substitution and choice of amino substituent. We rationalize the experimental results with quantum chemical calculations, revealing the nature of low-lying excited states and providing insight into thermal isomerization. The synthesized azobenzenes absorb at up to 600 nm and their thermal cis-lifetimes range from milliseconds to months. The most unique example can be driven from trans to cis with any wavelength from UV up to 595 nm, while still exhibiting a thermal cis-lifetime of 81 days. Graphical abstract

Effects of side-chain length on the charge transport properties of discotic liquid crystals and their implications for the transport mechanism

1995 ◽  
Vol 5 (12) ◽  
pp. 2161 ◽  
Author(s):  
Ekaterina O. Arikainen ◽  
Neville Boden ◽  
Richard J. Bushby ◽  
Jonathan Clements ◽  
Bijan Movaghar ◽  
...  
Keyword(s):  
Liquid Crystals ◽  
Charge Transport ◽  
Transport Properties ◽  
Chain Length ◽  
Transport Mechanism ◽  
Side Chain ◽  
Discotic Liquid Crystals ◽  
Side Chain Length

Optoelectronic exploration of novel non-symmetrical star-shaped discotic liquid crystals based on cyanopyridine

2018 ◽  
Vol 42 (20) ◽  
pp. 16999-17008 ◽  
Author(s):  
D. R. Vinayakumara ◽  
K. Swamynathan ◽  
Sandeep Kumar ◽  
Airody Vasudeva Adhikari
Keyword(s):  
Liquid Crystals ◽  
Charge Transport ◽  
Transport Properties ◽  
Blue Light ◽  
Room Temperature ◽  
Light Emission ◽  
Discotic Liquid Crystals ◽  
Blue Light Emission ◽  
Hexagonal Columnar

Novel unsymmetrical star-shaped cyanopyridines were shown to possess an ordered hexagonal columnar assembly at room temperature. Their inherent intramolecular charge transport properties cause a technologically important intense blue light emission in the aggregated state.

scholarly journals Energetics of LOHC: Structure-Property Relationships from Network of Thermochemical Experiments and in Silico Methods

Hydrogen ◽  
2021 ◽  
Vol 2 (1) ◽  
pp. 101-121
Author(s):  
Sergey P. Verevkin ◽  
Vladimir N. Emel’yanenko ◽  
Riko Siewert ◽  
Aleksey A. Pimerzin
Keyword(s):  
In Silico ◽  
Quantum Chemical ◽  
Structure Property ◽  
Chemical Methods ◽  
Key Technology ◽  
Structure Property Relationships ◽  
Quantum Chemical Methods ◽  
Dehydrogenation Reactions ◽  
Storage Technologies ◽  
In Silico Methods

The storage of hydrogen is the key technology for a sustainable future. We developed an in silico procedure, which is based on the combination of experimental and quantum-chemical methods. This method was used to evaluate energetic parameters for hydrogenation/dehydrogenation reactions of various pyrazine derivatives as a seminal liquid organic hydrogen carriers (LOHC), that are involved in the hydrogen storage technologies. With this in silico tool, the tempo of the reliable search for suitable LOHC candidates will accelerate dramatically, leading to the design and development of efficient materials for various niche applications.

Structure/Property Relationships of Seashells

2004 ◽  
Vol 844 ◽  
Author(s):  
David J. Scurr ◽  
Stephen J. Eichhorn
Keyword(s):  
Raman Band ◽  
Surface Damage ◽  
Structure Property ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure Property Relationships ◽  
Energy Variable ◽  
Insight Into ◽  
Characterisation Techniques ◽  
Scanning Electron

ABSTRACTThis study uses various characterisation techniques on the razor shell (Ensis siliqua), to relate the shell's microstructure to its mechanical properties. Scanning electron microscopy (SEM) has shown that the outer and inner regions of the shell are composed of simple and complex crossed lamellar microstructures respectively. These layers are interspersed by prismatic layers of a completely different crystallographic orientation. Nanoindentation and microhardness measurements have shown that the structure is anisotropic, and Raman band shifts have been observed within these indented/deformed areas of shell, showing that the microstructure deforms rather than generating surface damage. The use of energy variable synchrotron X-ray diffraction has shown that the calcium carbonate crystals of the shell are preferentially orientated as a function of depth and that opposing residual stresses exist at the outer and inner regions of the shell. This study has analysed several microstructural features of the shell and provided an insight into how they prevent failure of the material.

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