Theoretical structural analysis (FT-IR, FT-R), solvent effect on electronic parameters NLO, FMO, NBO, MEP, UV (IEFPCM model), Fukui function evaluation with …
Theoretical investigation on FT-IR and FT-Raman has been done using vibrational
spectroscopy with DFT method along with 6-311++ G (d, p) as a basis level. The elemental …
spectroscopy with DFT method along with 6-311++ G (d, p) as a basis level. The elemental …
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 …
New pyrazole derivative as effective corrosion inhibitor for carbon steel in 1 M HCl: experimental and theoretical analysis
Corrosion inhibition is an extensive field of study, and its progression is gaining traction
among researchers. This paper describes a study to synthesize and characterize a novel …
among researchers. This paper describes a study to synthesize and characterize a novel …
A leap forward in the optimization of organic solar cells: DFT-based insights into the design of NDI-based donor-acceptor-donor structures
H Hadi, S Alshehri - Materials Science in Semiconductor Processing, 2025 - Elsevier
This study presents the design and analysis of four novel small molecules with a donor-
acceptor-donor (DAD) architecture, incorporating naphthalene diimide (NDI) as the central …
acceptor-donor (DAD) architecture, incorporating naphthalene diimide (NDI) as the central …
Enhanced nonlinear optical response of alkalides based on stacked Janus all-cis-1, 2, 3, 4, 5, 6-hexafluorocyclohexane
Significant efforts are continuously exerted by the scientific community to explore new
strategies to design materials with high nonlinear optical responses. An effective approach …
strategies to design materials with high nonlinear optical responses. An effective approach …
[HTML][HTML] Molecular structure, spectral, computational, IEFPCM investigation, and topological study on the biologically potent; cardiotonic drug 2-chloroquinolin-3-amine …
A Saral, R Shahidha, M Thirunavukkarasu… - Chemical Physics …, 2023 - Elsevier
The current study provides a detailed DFT analysis of the drug 2-Chloroquinolin-3-amine,
which has biological potential as a cardiotonic (2CQ3A). The molecular structure is …
which has biological potential as a cardiotonic (2CQ3A). The molecular structure is …
[HTML][HTML] Chemical reactivity, solvent effects, spectroscopic (FTIR, Raman, SERS, UV–Visible), Hirshfeld analyses and antimalarial investigation of 3-Acetylbenzoic acid
G Vijayakumari, N Iyandurai, M Raja, V Vetrivelan… - Chemical Physics …, 2023 - Elsevier
The antimalarial compound 3-AcetylBenzoic acid (3ABA) was characterized by
spectroscopic and UV–Visible spectral techniques. The most stable structure of 3ABA …
spectroscopic and UV–Visible spectral techniques. The most stable structure of 3ABA …
Structural, spectral inspection, electronic properties in different solvents, Fukui functions, 6-acetyl-2H-1, 4-benzoxazin-3 (4H)-one–Multiple sclerosis and auto immune …
Using DFT method along with the basis function 6-311++ G (d, p), the compound 6-acetyl-
2H-1, 4-benzoxazin-3 (4H)-one was analyzed with the help of vibrational spectroscopy. The …
2H-1, 4-benzoxazin-3 (4H)-one was analyzed with the help of vibrational spectroscopy. The …
Synthesis, cadmium sensing ability and biological activities of a pyrrole-based macrocyclic Schiff base fluorescent ligand: DFT studies
H Keypour, M Abdollahi-Moghadam, H Zeynali… - Journal of Molecular …, 2024 - Elsevier
A novel turn-on fluorescent sensor was designed for cadmium detection and synthesized by
the condensation reaction of a prepared dialdehyde with diethylenetriamine, and …
the condensation reaction of a prepared dialdehyde with diethylenetriamine, and …
Experimental, quantum chemical spectroscopic investigation, topological, molecular docking/dynamics and biological assessment studies of 2, 6-Dihydroxy-4-methyl …
The present work is a comprehensive investigation of the spectral, electronic structure,
bonding, and reactivity of the 2, 6-dihydroxy-4-methylquinoline (26DH4MQ) molecule …
bonding, and reactivity of the 2, 6-dihydroxy-4-methylquinoline (26DH4MQ) molecule …