Synthesis, spectroscopic, topological, hirshfeld surface analysis, and anti-covid-19 molecular docking investigation of isopropyl 1-benzoyl-4-(benzoyloxy)-2, 6 …
A Ramalingam, M Kuppusamy, S Sambandam… - Heliyon, 2022 - cell.com
Abstract Isopropyl 1-benzoyl-4-(benzoyloxy)-2, 6-diphenyl-1, 2, 5, 6-tetrahydropyridine-3-
carboxylate (IDPC) was synthesized and characterized via spectroscopic (FT-IR and NMR) …
carboxylate (IDPC) was synthesized and characterized via spectroscopic (FT-IR and NMR) …
[HTML][HTML] Molecular level interaction of solvents (water, benzene and DMSO) analysis of the 2-Bromo-6-nitrotoluene's reactive charge transfer, docking, and …
The chemical structure of 2-Bromo-6-nitrotoluene was optimized using the B3LYP/6–311++
G (d, p) basis set and density functional theory. Calculations were made on the molecules of …
G (d, p) basis set and density functional theory. Calculations were made on the molecules of …
Solvent–solute interactions, electronic properties, topological and biological explorations of 6-Bromo-7-methylimidazo [1, 2-a] pyridine
S Selvakumari, A Irfan, S Muthu - Journal of Molecular Liquids, 2023 - Elsevier
Abstract Theoretical studies of 6-Bromo-7-methylimidazo [1, 2-a] pyridine employing density
functional theory has been accomplished in this present work. The caption compound's …
functional theory has been accomplished in this present work. The caption compound's …
The experimental and theoretical spectroscopic elucidation of molecular structure, electronic properties, thermal analysis, biological evaluation, and molecular …
Experimental techniques, such as vibrational spectroscopy (FT-IR and FT-Raman), UV–
visible, thermal analysis (DSC), along with quantum chemical calculations based on density …
visible, thermal analysis (DSC), along with quantum chemical calculations based on density …
Effect of solvent role in electronic properties, band gap, electron injection barrier, charge transport nature, topology studies (ELF, LOL, RDG), and optical properties of …
The ground state geometries of oxazole compounds, ie, 3, 5-Bis-(4-chloro-phenyl)-7a-
methyl-dihydro-oxazolo [3, 4-c] oxazole (Compound1) and 3, 5-Bis-(4-methoxy-phenyl)-7a …
methyl-dihydro-oxazolo [3, 4-c] oxazole (Compound1) and 3, 5-Bis-(4-methoxy-phenyl)-7a …
Structure, DFT calculations, spectroscopic characterization, and solvent-dependent HOMO-LUMO studies of 3-(hydroxymethyl) pyridinium 4-hydroxybenzenesulfonate
E Mohanapriya, S Elangovan, J Janczak… - Materials Today …, 2024 - Elsevier
Abstract Single crystals of 3-(hydroxymethyl) pyridinium 4-hydroxybenzenesulfonate
suitable for the X-ray analysis were obtained from water solution. The compound exhibits …
suitable for the X-ray analysis were obtained from water solution. The compound exhibits …
Absorption wavelength (TD-DFT) and adsorption of metal chalcogen clusters with methyl nicotinate: Structural, electronic, IRI, SERS, pharmacological and antiviral …
R Sravanthi, S Mahalakshmi, V Vetrivelan, A Irfan… - Heliyon, 2023 - cell.com
Abstract The DFT B3LYP-LAND2DZ technique is used to examine interactions of Methyl
nicotinate with copper selenide and zinc selenide clusters. The existence of reactive sites is …
nicotinate with copper selenide and zinc selenide clusters. The existence of reactive sites is …
[HTML][HTML] Structural, chemical reactivity, topological, electronic and spectroscopic (Raman, SERS and UV-Vis) and antiviral investigation of Furo [3, 2-c] pyridine-2 …
R Sravanthi, S Mahalakshmi, V Vetrivelan… - Chemical Physics …, 2023 - Elsevier
The current work is concerned with the theoretical discernment of adsorption processes
between the Furo [3, 2-c] pyridine-2-carbaldehyde and bimetallic clusters (Cu-Ag, Cu-Au …
between the Furo [3, 2-c] pyridine-2-carbaldehyde and bimetallic clusters (Cu-Ag, Cu-Au …
Electronic, spectroscopic, molecular docking and molecular dynamics studies of neutral and zwitterionic forms of 3, 4-dihydroxy-L-phenylalanine: A novel lung cancer …
SJ Koyambo-Konzapa, R Premkumar… - Journal of Molecular …, 2022 - Elsevier
Abstract The 3, 4-dihydroxy-l-phenylalanine (L-DOPA) is used as an effective drug for the
treatment of Parkinson's disease and also used as a precursor of many alkaloids. In the …
treatment of Parkinson's disease and also used as a precursor of many alkaloids. In the …
Solvation impact on the geometry and electrical properties of Flufenoxuron: A topological and spectral insight by DFT approach
R Godwini, JC Monicka, SG Victoria - Journal of Molecular Liquids, 2023 - Elsevier
The present study pursues a quantum computational audit on the structural, electronic traits,
vibrational (FT-IR, FT-Raman), topological aspects and bioactivity analysis of Flufenoxuron …
vibrational (FT-IR, FT-Raman), topological aspects and bioactivity analysis of Flufenoxuron …