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 …
derivatives (NBD-S i, i= 1–4). The optical responses of these studied compounds in a polar …
Investigating the impact of end-capped acceptor alterations to dimethyl fluorene-based hole transporting material for perovskite solar cells
R Sharafat, A Basharat, U Salma, J Iqbal… - Journal of Physics and …, 2024 - Elsevier
Hole-transporting materials (HTMs) could boost the proficiency of third generation-
perovskite solar cells since they have ultrafast charge mobility that improves optoelectronic …
perovskite solar cells since they have ultrafast charge mobility that improves optoelectronic …
Exploration of nonlinear optical properties of 4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-phenylpropanamide based derivatives: experimental and DFT approach
Triazoles, nitrogen-containing heterocycles, have gained attention for their applications in
medicinal chemistry, drug discovery, agrochemicals, and material sciences. In the current …
medicinal chemistry, drug discovery, agrochemicals, and material sciences. In the current …
Exploration of nonlinear optical enhancement in acceptor–π–donor indacenodithiophene based derivatives via structural variations: a DFT approach
Herein, a series of indacenodithiophene-based derivatives (TNPD1–TNPD6) were designed
having D–π–A architecture via end capped acceptor modulation of a reference molecule …
having D–π–A architecture via end capped acceptor modulation of a reference molecule …
Theoretical Calculations Facilitating Catalysis for Advanced Lithium-Sulfur Batteries
Lithium-sulfur (Li-S) batteries have emerged as one of the most hopeful alternatives for
energy storage systems. However, the commercialization of Li-S batteries is still confronted …
energy storage systems. However, the commercialization of Li-S batteries is still confronted …
In Vitro and In Silico Evaluation of Amylase, Tyrosinase, and Pancreatic Lipase Inhibitions of Novel Benzothiazole‐Sulfonate Derivatives
This paper provides a comprehensive account of the synthesis and assessment of newly
developed aryl sulfonate derivatives based on benzothiazole as enzyme inhibitors …
developed aryl sulfonate derivatives based on benzothiazole as enzyme inhibitors …
Breaking Barriers: Novel Approaches to Proton-Conducting Oxide Materials
The quest for sustainable energy solutions drives ongoing research into proton-conducting
oxides, also known as protonic ceramics, which hold promise for revolutionizing …
oxides, also known as protonic ceramics, which hold promise for revolutionizing …
Transmittal Effect Evaluation of Heterocyclic Rings on Nonlinear Optical Ambit of Benzotrithiophene-Based Push-Pull Driving Materials: a Theoretical Approach
S Haq, U Shoukat, I Shafiq, MA Asghar… - Polycyclic Aromatic …, 2024 - Taylor & Francis
To obtain extensive insights into NLO properties, herein, two series of benzotrithiophene
(BTT) based organic compounds (MS1-MS5 and MP1-MP5) containing D1-π 1-D2-π 2-A …
(BTT) based organic compounds (MS1-MS5 and MP1-MP5) containing D1-π 1-D2-π 2-A …
Synthesis, crystal structure, and DFT studies of NHC mediated Pd-PEPPSI complex: Application for Suzuki reaction
A novel air and moisture resistant Pd-PEPPSI (pyridine-enhanced precatalyst preparation,
stabilization, and initiation) complex was synthesized via the reaction of benzimidazolium …
stabilization, and initiation) complex was synthesized via the reaction of benzimidazolium …
Investigation on the stability of the Enol Tautomer of Favipiravir and its derivatives by DFT, QTAIM, NBO, NLO and 1H-NMR
Relative stability energies of enol and keto forms of Favipiravir drug (6-fluoro-3-hydroxy-2-
pyrazine carboxamide) and its twelve derivatives were theoretically envisaged using the …
pyrazine carboxamide) and its twelve derivatives were theoretically envisaged using the …