4.6 Article

Synthesis, characterization, and theoretical studies of the photovoltaic properties of novel reactive azonitrobenzaldehyde derivatives

Related references

Note: Only part of the references are listed.
Article Chemistry, Organic

DFT Analysis and Molecular Docking Studies of the Cocrystals of Sulfathiazole-Theophylline and Sulfathiazole-Sulfanilamide

Yohannan Sheena Mary et al.

Summary: Cocrystals of sulfathiazole with theophylline and sulfanilamide have been investigated for their potential applications in crystal engineering and pharmaceutical chemistry. Various analyses such as natural bond orbital, nonlinear optical properties, and molecular geometries were conducted to understand the molecular structure and potential charge transfer within the cocrystals. Furthermore, the study also explored the suitability of these cocrystals for use in dye-sensitized solar cells and potential inhibitory effects in drug development through docking studies.

POLYCYCLIC AROMATIC COMPOUNDS (2022)

Article Multidisciplinary Sciences

Synthesis, characterization, DFT, and TD-DFT studies of (E)-5-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-diylbis(hydrogen sulfite)

Hitler Louis et al.

Summary: In this study, a cyanurated H-acid (CHA) azo dye was synthesized and characterized, and its molecular orbital excitation properties were investigated using density functional theory and spectroscopic analysis. The low energy gap obtained from molecular orbital analysis indicates the feasibility of HOMO-LUMO transitions, making CHA suitable for electronic and optic applications. The study of excitations revealed different types of local and charge transfer interactions, contributing to the stabilization of the compound. This study is valuable for understanding the molecular properties of azo dyes and for the synthesis of new compounds in the future.

SN APPLIED SCIENCES (2021)

Article Chemistry, Organic

HOMO-LUMO Energy-Gap Tuning of π-Conjugated Zwitterions Composed of Electron-Donating Anion and Electron-Accepting Cation

Akihiro Shimizu et al.

Summary: The study focused on designing and synthesizing small pi-conjugated zwitterions with electron-donating anions and electron-accepting cations. By adjusting the energy difference and interplanar angle between the anion's HOMO and the cation's LUMO, the molecules exhibited small HOMO-LUMO energy gaps, showing amphoteric redox properties and near-infrared electronic absorption exceeding 1000 nm.

JOURNAL OF ORGANIC CHEMISTRY (2021)

Article Chemistry, Physical

TD-DFT Studies on sp- and sp2-Hybridized Single Vacancy-Defected [60]Fullerene: Electronic Excitation and Nonlinear Optical Properties of C59 [9-4] and C59 [8-5] Isomers

Nabil Omri et al.

Summary: The study investigates the structural and electronic properties of C59 isomers generated by removing one carbon atom from C60, with a focus on the polarization anisotropy and nonlinear optical properties. It is found that the polarization anisotropy of C59 [8-5] is significantly enhanced with frequency-dependent polarizability, and the optical nonlinearity dispersion reaches its maximum at specific incident wavelengths.

JOURNAL OF PHYSICAL CHEMISTRY A (2021)

Article Energy & Fuels

Influence of different concentrations of 4-tert-butyl-pyridine in a gel polymer electrolyte towards improved performance of Dye-Sensitized Solar Cells (DSSC)

Norshahirah Mohamad Saidi et al.

Summary: The study found that adding 4-tert-butyl-pyridine (TBP) can increase the open-circuit voltage of dye-sensitized solar cells, thereby enhancing photovoltaic conversion efficiency. Under specific conditions, the gel polymer electrolyte sample containing 3 wt% TBP exhibited the best photovoltaic performance.

SOLAR ENERGY (2021)

Article Chemistry, Physical

Experimental and theoretical studies of the electrochemical properties of mono azo dyes derived from 2-nitroso-1-naphthol, 1-nitroso-2-naphthol, and C.I disperse yellow 56 commercial dye in dye-sensitized solar cell

Joseph O. Odey et al.

Summary: In this study, quantum chemical computational tools were used to investigate the charge transfer electron excitation of two mono azo dyes derived from 2-nitroso-1-naphthol, 1-nitroso-2-naphthol, and C.I Disperse Yellow 56 commercial dye. Theoretical calculations and experimental characterization were conducted to analyze the photovoltaic properties of the dyes in various solvents, revealing promising potential for application in dye-sensitized solar cells.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Article Chemistry, Physical

Electronic structure investigation of the stability, reactivity, NBO analysis, thermodynamics, and the nature of the interactions in methyl-substituted imidazolium-based ionic liquids

John A. Agwupuye et al.

Summary: This study focuses on the stability, reactivity, and electronic interactions of methyl-substituted imidazolium-based ionic liquids. Through a high-level quantum study, it was found that these ILs are stabilized through hydrogen bonds formed between the cation-anion pairs. [MMMIM][HSO4] was identified as the most stable IL among the ones considered, with a higher energy gap between HOMO and LUMO. The addition of anions to cation led to a reduction in absorption maxima and a shift in absorption wavelength of the ILs.

JOURNAL OF MOLECULAR LIQUIDS (2021)

Article Chemistry, Physical

Synthesis, spectra (FT-IR, NMR) investigations, DFT study, in silico ADMET and Molecular docking analysis of 2-amino-4-(4-aminophenyl)thiophene-3-carbonitrile as a potential anti-tubercular agent

Queen S. Obu et al.

Summary: The title compound was successfully synthesized and characterized both experimentally and theoretically, with results showing agreement between the two methods. The compound was analyzed for chemical reactivity and anti-tubercular activity, demonstrating strong binding affinities and potential anti-tubercular activity.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Article Physics, Multidisciplinary

Spectroscopic and Quantum Chemical Investigations of Hypothetical m-Diacetylaminoazopyrimidine and Its Photovoltaic Properties

Hitler Louis et al.

Summary: This study theoretically analyzed and predicted the properties of diacetylaminoazopyrimidine in dye-sensitized solar cells, demonstrating its relatively good current conversion efficiency compared to other dyes in literature, suggesting its potential as a novel material for photovoltaic technological applications.

JORDAN JOURNAL OF PHYSICS (2021)

Article Chemistry, Physical

Critical Role of Protons for Emission Quenching of Indoline Dyes in Solution and on Semiconductor Surfaces

Ahmed M. El-Zohry et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2020)

Article Materials Science, Multidisciplinary

Metal-free efficient dye-sensitized solar cells based on thioalkylated bithiophenyl organic dyes

Fang-Sian Lin et al.

JOURNAL OF MATERIALS CHEMISTRY C (2020)

Review Multidisciplinary Sciences

Classifications, properties, recent synthesis and applications of azo dyes

Said Benkhaya et al.

HELIYON (2020)

Article Physics, Atomic, Molecular & Chemical

Computational Study on Interactions between CO2 and (TiO2)n Clusters Specific Sites

Hitler Louis et al.

CHINESE JOURNAL OF CHEMICAL PHYSICS (2019)

Article Chemistry, Multidisciplinary

Theoretical insights into the structural, photophysical and nonlinear optical properties of phenoxazin-3-one dyes

Muhammed Jeneesh Kariyottu Kuniyil et al.

NEW JOURNAL OF CHEMISTRY (2019)

Article Chemistry, Physical

Synthesis, structural analysis, and absorption properties of disperse benzothiazol-derivative mono-azo dyes

Izzet Sener et al.

JOURNAL OF MOLECULAR STRUCTURE (2018)

Article Spectroscopy

Synthesis, thermal behavior and optical characterizations of thin films of a novel thiazole azo dye and its copper complexes

S. H. Alotaibi et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2018)

Article Engineering, Environmental

Process intensification in azo dyes

Ganapati S. Shankarling et al.

JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING (2017)

Review Chemistry, Physical

What is NBO analysis and how is it useful?

F. Weinhold et al.

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2016)

Article Spectroscopy

Density functional theory study of new azo dyes with different π-spacers for dye-sensitized solar cells

Samaneh Bagheri Novir et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2015)

Article Chemistry, Multidisciplinary

NBO 6.0: Natural bond orbital analysis program

Eric D. Glendening et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)

Article Chemistry, Multidisciplinary

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

Article Spectroscopy

Experimental and CIS, TD-DFT, ab initio calculations of visible spectra and the vibrational frequencies of sulfonyl azide-azoic dyes

Abbas Teimouri et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2009)

Article Chemistry, Physical

Properties of the C-H•••H dihydrogen bond:: An ab initio and topological analysis

P Lipkowski et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2004)

Article Chemistry, Physical

A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

T Yanai et al.

CHEMICAL PHYSICS LETTERS (2004)