Linear and nonlinear optical responses of nitrobenzofurazan-sulfide derivatives: DFT-QTAIM investigation on twisted intramolecular charge transfer

B Abdelaziz, I Chérif, B Gassoumi… - The Journal of …, 2023 - ACS Publications
In this study, we report on the green fluorescence exhibited by nitrobenzofurazan-sulfide
derivatives (NBD-S i, i= 1–4). The optical responses of these studied compounds in a polar …

Integration of Open Metal Sites in an Amino-Functionalized Sm (III)–Organic Framework toward Enhanced Third-Order Nonlinear Optical Property

R Abazari, S Sanati, M Nadafan, DB Cordes… - Inorganic …, 2024 - ACS Publications
A variety of new inorganic and organic materials have emerged to advance laser
technologies and optical engineering. A rational design approach can contribute …

First theoretical framework for highly efficient photovoltaic parameters by structural modification with benzothiophene-incorporated acceptors in dithiophene based …

M Khalid, R Ahmed, I Shafiq, M Arshad, MA Asghar… - Scientific Reports, 2022 - nature.com
Now a days, researchers are constantly doing efforts to upgrade the performance of solar
based devices with the aim of increasing the role of photovoltaic materials in modern hi-tech …

[HTML][HTML] Exploration of photovoltaic behavior of benzodithiophene based non-fullerene chromophores: First theoretical framework for highly efficient photovoltaic …

I Shafiq, M Khalid, MA Asghar, M Adeel… - Journal of Materials …, 2023 - Elsevier
Kee** in view, the recent energy conditions and contribution of non-fullerene acceptors
(NFAs) towards organic solar cells (OSCs), a series of NFAs (D1-D9) was designed. The …

Exploration of nonlinear optical properties of 4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-phenylpropanamide based derivatives: experimental and DFT approach

M Irfan, HA Khan, S Bibi, G Wu, A Ali, SG Khan… - Scientific Reports, 2024 - nature.com
Triazoles, nitrogen-containing heterocycles, have gained attention for their applications in
medicinal chemistry, drug discovery, agrochemicals, and material sciences. In the current …

Green synthesis of chromonyl chalcone and pyrazoline as potential antimicrobial agents–DFT, molecular docking and antimicrobial studies

MM TN, K Snigdha, AM Asiri, TR Sobahi… - Journal of Molecular …, 2023 - Elsevier
The synthesis of biologically important chromonyl chalcone and pyrazoline derivative, via an
impressive as well as an eco-friendly green approach, using LaCl 3/nano SiO 2 catalyst …

Synthesis, nonlinear optical analysis and DFT studies of D–π–D and A–π–A configured Schiff bases derived from bis-phenylenediamine

R Farooq, Z Batool, M Khalid, MU Khan, AAC Braga… - RSC …, 2022 - pubs.rsc.org
Herein, an integral approach has been made towards the exploration of electronic and
structural parameters of four synthesized (DMA with an A–π–A configuration and DMM …

Influence of acceptors on the optical nonlinearity of 5 H-4-oxa-1, 6, 9-trithia-cyclopenta [b]-as-indacene-based chromophores with a push–pull assembly: a DFT …

M Khalid, S Murtaza, K Gull, S Abid, M Imran… - RSC …, 2024 - pubs.rsc.org
Herein, a series of compounds (TPD1–TPD6) having a D–π–A architecture was quantum
chemically designed via the structural modulation of TPR. Quantum chemical calculations …

Computational method on highly efficient D-π-A-π-D-based different molecular acceptors for organic solar cells applications and non-linear optical behaviour

A Arunkumar, XH Ju - Spectrochimica Acta Part A: Molecular and …, 2024 - Elsevier
Eight molecular structures (BT-A1 to BT-A8) with high-performance non-fullerene acceptor
(NFA) were selected for organic solar cells (OSCs) and non-linear optical (NLO) …

A new hybrid structure based Pyranoquinoline-Pyridine derivative: synthesis, optical properties, theoretical analysis, and photodiode applications

SA Halim, AS Badran, N Roushdy, EM Ahmed… - Journal of Molecular …, 2023 - Elsevier
Abstract The novel 6-ethyl-3-{[(3-cyano-4, 6-dimethyl-2-oxo-1, 2-dihydropyridin-1-yl) imino]
methyl}-4H-pyrano [3, 2-c] quinoline-4, 5 (6H)‑dione (EPIMPQ) was obtained by reacting …