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...

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.

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

Modeling Physico-chemical Properties of Quinolone Derivatives Using GA-MLR as a Computational Study

2019 ◽  
Vol 15 ◽  
Author(s):  
Meysam Shirmohammadi ◽  
Esmat Mohammadinasab ◽  
Zakiyeh Bayat
Keyword(s):  
Refractive Index ◽  
Physicochemical Properties ◽  
Energy Gap ◽  
Computational Study ◽  
Chemical Properties ◽  
Theoretical Models ◽  
Lumo Energy ◽  
Physico Chemical ◽  
Leave One Out ◽  
Homo Lumo

: In the present study the applicability of various molecular descriptors was tested for the QSPR study on 40 quinolones derivatives. The relationship between some of the molecular indices with physicochemical properties such as refractive index (n), polarizability (α) and HOMO-LUMO energy gap (ΔEH-L) was represented. At first, the chemical structure of quinolones derivatives was optimized by Gaussian 98 program and ab initio method at the #HF/6-31++G**level, and then the physicochemical properties such as refractive index, polarizability and HOMO-LUMO energy gap were calculated. Genetic algorithm using multiple linear regression (GA-MLR) with backward method by SPSS software was used for obtaining properties. The analytical powers of the established theoretical models were discussed using leave-one-out (LOO) cross-validation technique. A multi-parametric equation containing maximum three descriptors with suitable statistical qualities was obtained for predicting the studied properties.

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.

scholarly journals Antiaromaticity gain increases the potential for n-type charge transport in hydrogen-bonded π-conjugated cores

2020 ◽  
Vol 56 (13) ◽  
pp. 2008-2011 ◽  
Author(s):  
Zhili Wen ◽  
Judy I-Chia Wu
Keyword(s):  
Hydrogen Bonding ◽  
Charge Transport ◽  
Energy Levels ◽  
Lumo Energy ◽  
Hydrogen Bonded

Hydrogen bonding increases antiaromaticity and lowers the LUMO energy levels of non-aromatic π-conjugated cores.

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 Spectra and Charge Transport of Polar Molecular Photoactive Layers Used for Solar Cells

2015 ◽  
Vol 2015 ◽  
pp. 1-10 ◽  
Author(s):  
Yuanzuo Li ◽  
Dawei Qi ◽  
Chaofan Sun ◽  
Meiyu Zhao
Keyword(s):  
Electric Field ◽  
Charge Transport ◽  
Absorption Spectra ◽  
Energy Levels ◽  
Band Gaps ◽  
Side Chain ◽  
Electron Affinities ◽  
Lumo Energy ◽  
Homo And Lumo ◽  
Homo And Lumo Energy

The ground state structures, HOMO and LUMO energy levels, band gapsΔH-L, ionization potentials (IP), and electron affinities (EA) of three types of copolymer P1 and its derivatives P2, P3, and PBDT-BTA were investigated by using density functional theory (DFT) with B3LYP and 6-31G (d) basis set. On the base of optimized structures of ground states, their absorption spectra were obtained by using TD-DFT//Cam-B3LYP/6-31 G (d). Research shows that with the increasing conjugated units, HOMO energy levels increased, LUMO energy levels decreased, and band gaps decreased gradually. Moreover, their ionization potentials decreased and electron affinities increased along with the increase of conjugated chains, and absorption spectra red-shifted. In addition, the side chain has a significant effect on the properties of ground and excited states. In order to investigate the influence of conjugated units and side chain on the charge transport, their hole and electron reorganization energies were calculated, and the results indicated that Pb have a good hole transport capability. Considering the practical application, the HOMO and LUMO energy levels, band gaps, and absorption spectra under external electric field were studied, and the results proved that the external electric field has an effect on the optical and electronic properties.

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.

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