Effect of the position of substitution on the electronic properties of nitrophenyl derivatives of fulleropyrrolidines: Fundamental understanding toward raising LUMO energy of fullerene electron-acceptor

2014 ◽  
Vol 25 (4) ◽  
pp. 501-504 ◽  
Author(s):  
Xuan Zhang ◽  
Xu-Dong Li
Keyword(s):  
Electronic Properties ◽  
Electron Acceptor ◽  
Lumo Energy ◽  
Fundamental Understanding ◽  
Derivatives Of

scholarly journals Synthesis of Novel Derivatives of Carbazole-Thiophene, Their Electronic Properties, and Computational Studies

2016 ◽  
Vol 2016 ◽  
pp. 1-14 ◽  
Author(s):  
E. F. Damit ◽  
N. Nordin ◽  
A. Ariffin ◽  
K. Sulaiman
Keyword(s):  
Electronic Properties ◽  
Theoretical Calculations ◽  
Energy Levels ◽  
Phenyl Group ◽  
Cyclic Voltammogram ◽  
Coupling Reactions ◽  
Lumo Energy ◽  
Homo And Lumo ◽  
Derivatives Of ◽  
Homo And Lumo Energy

A series of carbazole-thiophene dimers,P1–P9, were synthesized using Suzuki-Miyaura and Ullmann coupling reactions. InP1–P9, carbazole-thiophenes were linked at the N-9 position for different core groups via biphenyl, dimethylbiphenyl, and phenyl. Electronic properties were evaluated by UV-Vis, cyclic voltammogram, and theoretical calculations. Particularly, the effects of conjugation connectivity on photophysical and electrochemical properties, as well as the correlation between carbazole-thiophene and the core, were studied. Carbazole connecting with thiophenes at the 3,6-positions and the phenyl group as a core group leads to increased stabilization of HOMO and LUMO energy levels where the bandgap (ΔE) is significantly reduced.

Preponderant role of pentafluorophenyl moieties for tuning the electronic properties of extended benzodifuran-azomethine derivatives

2021 ◽  
Author(s):  
Chady Moussallem ◽  
Magali Allain ◽  
Frédéric Gohier ◽  
Pierre Frere
Keyword(s):  
Electronic Properties ◽  
Electron Donor ◽  
Electron Acceptor

From a central 3,7-bis(perfluorophenyl)-BDF unit, the extension performed with electron acceptor perfluorophenyl groups and/or electron donor N,N-dimethylamino groups via an imine link leads to symmetrical AAA and DAD or dissymmetrical...

Towards modulating colour hues of isoindigo-based electrochromic polymers through variation of thiophene-based donor groups

2022 ◽  
Author(s):  
Ming Hui Chua ◽  
Sheng Heng Gerald Toh ◽  
Pin Jin Ong ◽  
Zhuang Mao Png ◽  
Qiang Zhu ◽  
...  
Keyword(s):  
Conjugated Polymers ◽  
Electron Acceptor ◽  
Electrochromic Polymers ◽  
Fundamental Understanding

Conjugated polymers containing isoindigo electron acceptor groups have gained attention for electrochromic (EC) applications in recent years. To obtain a deeper fundamental understanding of the EC properties of isoindigo-based conjugated...

scholarly journals QUANTUM CONDUCTANCE AND ELECTRONIC PROPERTIES OF LOWER DIAMONDOID MOLECULES AND DERIVATIVES

2008 ◽  
Vol 07 (01) ◽  
pp. 63-72 ◽  
Author(s):  
YONG XUE ◽  
G. ALI MANSOORI
Keyword(s):  
Electronic Properties ◽  
Single Molecule ◽  
Building Blocks ◽  
Sodium Ion ◽  
Hydrogen Ion ◽  
Ab Initio Method ◽  
Quantum Conductance ◽  
Molecular Building Blocks ◽  
Probe System ◽  
Derivatives Of

Diamondoids and their derivatives have found major applications as templates and as molecular building blocks in nanotechnology. An ab initio method we calculated the quantum conductance and the essential electronic properties of two lower diamondoids (adamantane and diamantane) and three of their important derivatives (amantadine, memantine and rimantadine). We also studies two artificial molecules that are built by substituting one hydrogen ion with one sodium ion in both adamantane and diamantane molecules. Most of our results are based on an infinite Au two-probe system constructed by ATK and VNL software, which comprise TRANSTA-C package. By changing various system structures and molecule orientations in linear Au and 2 × 2 Au probe systems, we found that although the conductance of adamantane and diamantane are very small, the derivatives of the lower diamondoids have considerable conductance at specific orientations and also showed interesting electronic properties. The quantum conductance of such molecules will change significantly by changing the orientations of the molecules, which approves that residues like nitrogen and sodium atoms have great effects on the conductance and electronic properties of single molecule. There are obvious peaks near Fermi energy in the transmission spectrums of artificial molecules, indicating the plateaus in I–V characteristics of such molecules.

Two derivatives of phenylpyridyl-fused boroles with contrasting electronic properties: decreasing and enhancing the electron accepting ability

2021 ◽  
Vol 50 (1) ◽  
pp. 355-361
Author(s):  
Jiang He ◽  
Florian Rauch ◽  
Ivo Krummenacher ◽  
Holger Braunschweig ◽  
Maik Finze ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Derivatives Of

The pyridyl groups of two phenylpyridyl-fused boroles were transformed into an electron-rich dihydropyridine moiety or an even more electron-deficient N-methylpyridinium cation, leading to contrasting electronic properties.

scholarly journals HOMO–LUMO energy gap control in platinum(ii) biphenyl complexes containing 2,2′-bipyridine ligands

2015 ◽  
Vol 44 (39) ◽  
pp. 17075-17090 ◽  
Author(s):  
D. Paul Rillema ◽  
Stanislav R. Stoyanov ◽  
Arvin J. Cruz ◽  
Huy Nguyen ◽  
Curtis Moore ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Energy Gap ◽  
Lumo Energy ◽  
Covalently Bonded ◽  
Gap Control ◽  
Homo Lumo

Electronic properties including the HOMO–LUMO energy gap in Pt(ii) complexes can be effectively controlled using electron-donating and electron-withdrawing moieties covalently bonded to the ligands.

scholarly journals Energetic and Geometric Characteristics of Substituents, Part 3: The Case of NO2 and NH2 Groups in Their Mono-Substituted Derivatives of Six-Membered Heterocycles

Symmetry ◽  
2022 ◽  
Vol 14 (1) ◽  
pp. 145
Author(s):  
Paweł A. Wieczorkiewicz ◽  
Halina Szatylowicz ◽  
Tadeusz M. Krygowski
Keyword(s):  
Active Region ◽  
Electronic Properties ◽  
Electron Density ◽  
Relative Stability ◽  
Theoretical Study ◽  
Functional Materials ◽  
Electronic Interactions ◽  
Geometric Descriptors ◽  
Energy Of Interaction ◽  
Derivatives Of

Substituted heterocyclic arenes play important roles in biochemistry, catalysis, and in the design of functional materials. Exemplary six-membered heteroaromatic molecules, that differ from benzene by inclusion of one heteroatom, are pyridine, phosphorine, arsabenzene, and borabenzene. This theoretical study concerns the influence of the heteroatom present in these molecules on the properties of substituents of two types: electron-donating (ED) NH2 group and electron-accepting (EA) NO2 group, attached at the 2-, 3-, or 4-position. The effect is evaluated by the energy of interaction (Erel) between the substituent and the substituted system and electronic properties of the substituents described by the charge of the substituent active region (cSAR) index. In addition, several geometric descriptors of the substituent and heteroaromatic ring, as well as changes in the aromaticity, are considered. The latter are assessed using the Electron Density of Delocalized Bonds (EDDBs) property of delocalized π electrons. The obtained results show that the electronegativity (EN) of the heteroatom has a profound effect on the EA/ED properties of the substituents. This effect is also reflected in the geometry of studied molecules. The Erel parameter indicates that the relative stability of the molecules is highly related to the electronic interactions between the substituent and the heteroarene. This especially applies to the enhancement or weakening of π-resonance due to the EN of the heteroatom. Additionally, in the 2-heteroarene derivatives, specific through-space ortho interactions contribute to the heteroatom effects.

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