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New Oxymederivatives of Perfluorinated 1,3-Diketone: Synthesis, Properties, Studies by DFT and TD-DFT Methods
AbstractA number of hitherto unknown trifluorinated beta-diketone oxymes were obtained by direct nitrosation with sodium nitrite in an acidic medium....
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The Study of DFT and TD-DFT Series of Guaiazulenic Substituted Azobenzene Containing Chromophores for DSSC Materials
AbstractThis study used a series of guaiazulenic substituted azobenzene holding chromophores to utilize them in dye-sensitized solar cells (DSSCs)....
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Effect of Seleno-Thiophene π-Linkers on Electronic and Photovoltaic Properties of Boro-Phenothiazine Donors for DSSCs Application: TD-DFT and DFT Methods
AbstractIn this paper, a theoretical study on the electronic and photovoltaic properties are presented for eleven dye-sensitizers and their...
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Exploring the application and simulated TD-DFT of nano hybrid nanocomposite bromocresol green derivatives dye and glycine with titanium oxide nanoparticles
The microstructure of thin films fabricated from a novel TiO 2 –bromocresol green derivatives dye (BcG) and glycine (Gly) hybrid nanocomposite...
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Evaluation of darrow red–organosilane composite as a photosensitizer for application in dye-sensitized zinc oxide photocatalysts: DFT and TD-DFT studies
ContextDensity functional theory (DFT) and time-dependent DFT (TD-DFT) studies of darrow red covalently attached to...
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Atomic electronegativity-dependent intramolecular hydrogen bond and fluorescence characteristics of novel scaffold-based fluorophore: a TD-DFT study
In this work, fluorescent properties and excited-state intramolecular proton transfer (ESIPT) processes of 2,5-bis(benzo[d]thiazol-2-yl)phenol (BTP)...
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Tetradentate square-planar acetylumbelliferone–nickel (II) complex formation: a DFT and TD-DFT study
During the study of electrodeposition of nickel, natural coumarins were used as brighteners and caused an improvement in the surface of deposited...
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Modeling of an efficient donor-π-acceptor-π organic solar cell: a first principle study of a hole–electron process by DFT and TD-DFT study
New renewable energy sources, like solar cells, demonstrated to have environmental difficulties, pricing efficiency and other problems. In this...
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Degradation by hydrolysis of three triphenylmethane dyes: DFT and TD-DFT study
DFT reactivity descriptors, the ultraviolet–visible spectra and hydrolysis mechanism of three cationic dyes [Malachite Green (MG), Brilliant Green...
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DFT Analysis of Dynamic, Charge, and TD-DFT Properties of Doped, Encapsulated, and Decorated First-Row Transition Metals on B12N12 Nanocage: Part 2
Due to its distinctive properties and semiconducting characteristics, B 12 N 12 has been the subject of many studies in the field of nanoscience, as it...
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Uncovering the effects of different substituents on excited state hydrogen-bonding interaction and fluorescent behavior in BTN system: a TD-DFT insight
The effect of different substituents on the electronic spectra and excited state intramolecular hydrogen-bonding interactions of...
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4a,4b-Dihydrophenanthrene → cis-stilbene photoconversion: TD-DFT/DFT study
ContextDHP → CS photoconversion was analyzed in terms of electron density redistribution for the first time. The following explanation for the...
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DFT and TD-DFT study of hydrogen bonded complexes of aspartic acid and n water (n = 1 and 2)
ContextHydrogen bonds (HB) influence the conformational preferences of biomolecules and their optical and electronic properties. The directional...
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Characteristics of new pyrrolic derivatives and their oligomers using DFT and TD–DFT calculations
ContextThis article is based on the study of pyrrolic derivatives and their oligomers. Knowing that, pyrrolic derivatives are widely studied on an...
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DFT/TD-DFT investigation of novel D–π–A configuration dyes for improving solar cell efficiency
A new series of donor–π–acceptor–based dyes were proposed depending on 9-ethyl-9H-carbazole as a donor group and ortho-fluorine-substituted phenyl as...
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TD-DFT, DFT, docking, MD simulations, and concentration-dependent SERS investigations of a bioactive trifluoromethyl derivative having human acetylcholinesterase and butyrylcholinesterase in silver colloids
ContextVarious concentrations of ( E )-4-methoxy- N ′-(2-(trifluoromethyl)benzylidene) benzohydrazide (EMT) adsorbed on colloidal silver nanoparticles...
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Effect of carboxylic acid and cyanoacrylic acid as anchoring groups on Coumarin 6 dye for dye-sensitized solar cells: DFT and TD-DFT study
Starting with Coumarin-6 dye, two novel D-π-A organic dyes C6X and C6N have been designed by attaching carboxylic acid and cyanoacrylic acid groups...
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Impact of do** with organic dopants and mixed do** with alkali metals and organic dopants on the absorption, electronic, optoelectronic, thermodynamic and nonlinear optical properties of dibenzo[b,def]chrysene in gaseous media: DFT and TD-DFT studies
ContextIn this study, we evaluate the geometrical, absorption, optoelectronic, electronic, nonlinear optical (NLO) and thermodynamic properties of...
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Theoretical screening of N-[5′-methyl-3′-isoxasolyl]-N-[(E)-1-(-2-thiophene)] methylidene]amine and its isoxazole based derivatives as donor materials for bulk heterojunction organic solar cells: DFT and TD-DFT investigation
ContextIn the present work, the influence of aromatic ring substitution on a series of small-donor organic molecules ( A , B , C , D , and E ) with...
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Synthesis, molecular geometry, Hirshfeld surface analysis, spectroscopic (NMR, UV–visible), DFT and TD-DFT calculations of an azoimidazole-based Schiff base
The molecular structure of Schiff base ZIm was investigated using spectroscopic (NMR, UV–vis) techniques. Theoretical calculations of the mentioned...
