Fine-Tuning the Luminescence and HOMO–LUMO Energy Levels in Tetranuclear Gold(I) Fluorinated Amidinate Complexes

2012 ◽  
Vol 51 (4) ◽  
pp. 2010-2015 ◽  
Author(s):  
Hanan E. Abdou ◽  
Ahmed A. Mohamed ◽  
José M. López-de-Luzuriaga ◽  
Miguel Monge ◽  
John P. Fackler
Keyword(s):  
Energy Levels ◽  
Fine Tuning ◽  
Lumo Energy ◽  
Homo Lumo

scholarly journals Electronic Structure of Two New Bis-Schiff Base Ligands using DFT Method

2021 ◽  
pp. 10-15
Author(s):  
Elham Abdalrahem Bin Selim ◽  
Mohammed Hadi Al–Douh ◽  
Hassan Hadi Abdullah ◽  
Dahab Salim Al–Nohey
Keyword(s):  
Experimental Data ◽  
Biological Activity ◽  
Metal Ion ◽  
Energy Levels ◽  
Dft Method ◽  
Ftir Spectra ◽  
Schiff Base Ligands ◽  
Lumo Energy ◽  
Homo Lumo ◽  
Good Agreement

Two bis-Schiff Bases 1 and 2 are ligands that can coordinate with manganese metal to form stable complexes and have biological activity. Thermodynamic parameters, HOMO-LUMO energy levels and FTIR spectra of two ligands have been computed using B3LYP/6-311++G(d,p) functional of the DFT calculations. Both ligands are favored thermodynamically, and the ligand 1 has been shown to be more stable than ligand 2. The Polarizability values of two ligands have been investigated. The results refer that ligand 2 interacts earlier than ligand 1 to the metal ion. The FTIR spectra of two ligands have been evaluated. All results show the good agreement between the theoretical and experimental data.

Dispiroacridine-indacenobisthiophenes positional isomers: Impact of the bridge on the physicochemical properties

2021 ◽  
Author(s):  
Jean-David Peltier ◽  
Benoît Heinrich ◽  
Bertrand Donnio ◽  
Olzhas A. Ibraikulov ◽  
Thomas Heiser ◽  
...  
Keyword(s):  
Phase Transitions ◽  
Physicochemical Properties ◽  
Physical Properties ◽  
Charge Transport ◽  
Energy Levels ◽  
Molecular Organization ◽  
Positional Isomers ◽  
Lumo Energy ◽  
Positional Isomerism ◽  
Homo Lumo

We report the influence of positional isomerism on the electronic (electrochemical HOMO/LUMO energy levels), photophysical and physical properties (molecular organization, crys¬¬tallinity and phase transitions) and charge transport properties of dispiroacridine-in¬da¬ce¬no¬bis¬thio¬phene...

New D–π-A push–pull chromophores as low band gap molecular semiconductors for organic small molecule solar cell applications

2018 ◽  
Vol 5 (5) ◽  
pp. 777-787 ◽  
Author(s):  
Abbasriyaludeen Abdul Raheem ◽  
Santhosh Kamaraj ◽  
Veeman Sannasi ◽  
Chandrasekar Praveen
Keyword(s):  
Solar Cell ◽  
Band Gap ◽  
Energy Levels ◽  
Organic Photovoltaic ◽  
Lumo Energy ◽  
Low Band Gap ◽  
Photovoltaic Applications ◽  
Pull Systems ◽  
Molecular Semiconductors ◽  
Homo Lumo

Low band gap molecular semiconductors based on push–pull systems with appropriate HOMO–LUMO energy levels for organic photovoltaic applications were accomplished.

Highly efficient blue organic light-emitting diodes using DPASN quantum well structure

2013 ◽  
Vol 1567 ◽  
Author(s):  
Ju-An Yoon ◽  
You-Hyun Kim ◽  
Nam Ho Kim ◽  
Seung Il Yoo ◽  
Sang Youn Lee ◽  
...  
Keyword(s):  
Quantum Well ◽  
Energy Levels ◽  
Luminous Efficiency ◽  
Organic Light Emitting Diodes ◽  
Electron Recombination ◽  
Lumo Energy ◽  
Light Emitting ◽  
Quantum Well Structure ◽  
Organic Light ◽  
Homo Lumo

ABSTRACTIn this study, we fabricated blue OLEDs with quantum well structure (QWS) using four different blue emissive materials such as DPVBi, ADN and DPASN, and BAlq as QWS material. Conventional QWS blue OLEDs used to be composed of emissive layer and charge blocking layer with lower HOMO-LUMO energy level, but we designed triple emitting layer for more significant hole-electron recombination in EML and a wider region of exciton generation as forming QWS spontaneously. The structure of triple emitting layered blue OLED is ITO / NPB(700 Å) / X(100 Å) / BAlq(100 Å) /X (100 Å) / Bphen(300 Å) / Liq(20 Å) / Al(1200 Å) (X= DPVBi, ADN, DPASN). HOMO-LUMO energy levels of DPVBi, ADN, DPASN and BAlq were 2.8-5.9, 2.6-5.6, 2.3-5.2 and 2.9-5.9 eV, respectively. The maximum luminous efficiency was 5.32 cd/A at 3.5 V in a blue OLED with DPASN / BAlq / DPASN QWS.

scholarly journals Crystal structure, Hirshfeld surface analysis and frontier molecular orbital analysis of (E)-4-bromo-N′-(2,3-dichlorobenzylidene)benzohydrazide

2019 ◽  
Vol 75 (3) ◽  
pp. 324-327
Author(s):  
Palaniyappan Sivajeyanthi ◽  
Muthaiah Jeevaraj ◽  
Bellarmin Edison ◽  
Kasthuri Balasubramani
Keyword(s):  
Energy Levels ◽  
Frontier Molecular Orbital ◽  
Lumo Energy ◽  
Compound C ◽  
Hirshfeld Surfaces ◽  
Molecular Orbital Analysis ◽  
Homo Lumo ◽  
Orbital Analysis ◽  
Base Compound ◽  
Hirshfeld Surfaces Analysis

The title Schiff base compound, C14H9BrCl2N2O, displays a trans or E configuration with respect to the C=N bond, with a dihedral angle 15.7 (2)° formed between the benzene rings. In the crystal, molecules are linked by N—H...O and C—H...O hydrogen bonds, forming chains along [001] which enclose R 1 2(6) loops. The intermolecular interactions were investigated by Hirshfeld surfaces analysis and two-dimensional fingerprint plots. The DFT-B3LYP/6–311 G++(d,p) method was used to determine the HOMO–LUMO energy levels.

scholarly journals Synthesis and investigation on optical and electrochemical properties of 2,4-diaryl-9-chloro-5,6,7,8-tetrahydroacridines

2021 ◽  
Vol 17 ◽  
pp. 2450-2461
Author(s):  
Najeh Tka ◽  
Mohamed Adnene Hadj Ayed ◽  
Mourad Ben Braiek ◽  
Mahjoub Jabli ◽  
Peter Langer
Keyword(s):  
Density Functional Theory ◽  
Cyclic Voltammetry ◽  
Density Functional ◽  
Energy Levels ◽  
Cross Coupling ◽  
Density Functional Theory Calculations ◽  
Facile Synthesis ◽  
Lumo Energy ◽  
Functional Theory ◽  
Homo Lumo

A facile synthesis of 2,4-diaryl-9-chloro-5,6,7,8-tetrahydroacridine derivatives is reported which is based on POCl3-mediated cyclodehydration followed by double Suzuki–Miyaura cross-coupling. The absorption and fluorescence properties of the obtained products were investigated and their HOMO/LUMO energy levels were estimated by cyclic voltammetry measurements. Besides, density functional theory calculations were carried out for further exploration of their electronic properties.

scholarly journals Crystal structure of 4,4′-bis(4-bromophenyl)-1,1′,3,3′-tetrathiafulvalene

2019 ◽  
Vol 75 (8) ◽  
pp. 1195-1198 ◽  
Author(s):  
Sergei Rigin ◽  
Marina Fonari
Keyword(s):  
Title Compound ◽  
Density Functional ◽  
Energy Levels ◽  
Hirshfeld Surface ◽  
Molecular Symmetry ◽  
Lumo Energy ◽  
Functional Theory ◽  
Compound C ◽  
Phenyl Rings ◽  
Homo Lumo

The molecule of the title compound, C18H10Br2S4, has a C-shape, with C s molecular symmetry. The dihedral angle between the planes of the dithiol and phenyl rings is 8.35 (9)°. In the crystal, molecules form helical chains along [001], the shortest interactions being π...S contacts within the helices. The intermolecular interactions were investigated by Hirshfeld surface analysis. Density functional theory (DFT) was used to calculate HOMO–LUMO energy levels of the title compound and its trans isomer.

New p–n diblock and triblock oligomers: effective tuning of HOMO/LUMO energy levels

2006 ◽  
Vol 47 (16) ◽  
pp. 2829-2833 ◽  
Author(s):  
Jun-Hua Wan ◽  
Jia-Chun Feng ◽  
Gui-An Wen ◽  
Hong-Yu Wang ◽  
Qu-Li Fan ◽  
...  
Keyword(s):  
Energy Levels ◽  
Lumo Energy ◽  
Homo Lumo

scholarly journals Crystal structure, DFT and Hirshfeld surface analysis of N-acetyl-t-3-methyl-r-2,c-6-diphenylpiperidine

2022 ◽  
Vol 78 (2) ◽  
Author(s):  
P. Periyannan ◽  
M. Beemarao ◽  
K . Karthik ◽  
S. Ponnuswamy ◽  
K. Ravichandran
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Energy Levels ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Piperidine Ring ◽  
Boat Conformation ◽  
Lumo Energy ◽  
Phenyl Rings ◽  
Homo Lumo

In the title compound [systematic name: 1-(3-methyl-2,6-diphenylpiperidin-1-yl)ethanone], C20H23NO, the piperidine ring adopts a distorted boat conformation, while the phenyl rings subtend a dihedral angle 65.1 (2)°. In the crystal, molecules are linked by C—H...O hydrogen bonds into chains extending along the b-axis direction. The DFT/B3LYP/6–311 G(d,p) method was used to determine the HOMO–LUMO energy levels. A Hirshfeld surface analysis was conducted to verify the contributions of the different intermolecular interactions, indicating that the important contributions to the crystal packing are from H...H (73.2%), C...H (18.4%) and O...H (8.4%) interactions.

Sign in / Sign up

Export Citation Format

Share Document