Theoretical investigation on solvents effect in molecular structure (TD-DFT, MEP, HOMO-LUMO), topological analysis and molecular docking studies of n-(5-((4 …
N Elangovan, S Sowrirajan, N Arumugam… - Polycyclic Aromatic …, 2024 - Taylor & Francis
B3LYP/cc-pVDZ generated the best N-(5-((4-ethylpiperazin-1-yl) methyl) pyridin-2-yl)-5-
fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo [d] imidazol-6-yl) pyrimidin-2-amine (TA) …
fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo [d] imidazol-6-yl) pyrimidin-2-amine (TA) …
Solid-state synthesis, electronic structure studies, solvent interaction through hydrogen bonding, and molecular docking studies of 2, 2'-((1, 2-phenylenebis …
N Elangovan, TS Ganesan, B Rajeswari… - Polycyclic Aromatic …, 2024 - Taylor & Francis
The compound was synthesized and characterized with Infrared, UV, and NMR studies. The
present work is theoretically investigated using B3LYP/cc-pVDZ basis set. The LED has …
present work is theoretically investigated using B3LYP/cc-pVDZ basis set. The LED has …
Synthesis, quantum mechanical studies, physicochemical properties and molecular docking studies of Schiff base NN-(1, 2-Phenylene) Bis (1-(4-Bromophenyl) …
TS Ganesan, N Elangovan, A Sirajunnisa… - Polycyclic Aromatic …, 2024 - Taylor & Francis
Schiff bases have advanced physical, chemical, and medicinal properties, making them
strong biological agents. Comparable FTIR, UV-VIS, 1HNMR, 13CNMR spectra confirmed …
strong biological agents. Comparable FTIR, UV-VIS, 1HNMR, 13CNMR spectra confirmed …
Synthesis, characterization, DFT, vibrational analysis (FT-IR and FT-Raman), topology and molecular docking studies of 3, 3′-((1E, 1′ E)-((sulfonylbis (4, 1 …
T Gobi, N Elangovan, S Sowrirajan, MS Islam… - Journal of Molecular …, 2024 - Elsevier
Abstract The 3, 3′-((1E, 1′ E)-((sulfonylbis (4, 1-phenylene)) bis (azaneylylidene)) bis
(methaneylylidene)) diphenol (D3H) was characterized by experimental and theoretical …
(methaneylylidene)) diphenol (D3H) was characterized by experimental and theoretical …
Single stranded 1D-helical Cu coordination polymer for ultra-sensitive ammonia sensing at room temperature
With the increasing demand for ammonia applications, there is a significant focus on
improving NH3 detection performance at room temperature. In this study, we introduce a …
improving NH3 detection performance at room temperature. In this study, we introduce a …
[HTML][HTML] Solid state synthesis of a fluorescent Schiff base (E)-1-(perfluorophenyl)-N-(o-toly) methanimine followed by computational, quantum mechanical and …
The compound was synthesized and characterized with Infrared, UV, and NMR studies. The
present work is theoretically investigated using WB97XD/aug-cc-pVTZ basis set. The DFT …
present work is theoretically investigated using WB97XD/aug-cc-pVTZ basis set. The DFT …
Synthesis, spectral features, electronic structure studies, and molecular docking analysis of a Schiffbase (E)‐1‐(4‐chlorophenyl)‐N‐(nitrophenyl) methanimine from 4 …
EP Diya, M Unni, KJ Rajimon… - Vietnam Journal of …, 2023 - Wiley Online Library
Abstract The compound (E)‐1‐(4‐chlorophenyl)‐N‐(nitrophenyl) methanimine was
synthesised and characterised using techniques FTIR, UV‐Vis, NMR and it was compared …
synthesised and characterised using techniques FTIR, UV‐Vis, NMR and it was compared …
Designing of thiazolidinones against chicken pox, monkey pox, and hepatitis viruses: A computational approach
Computational designing of four different series (DG) of thiazolidinone was done starting
from different amines which was further condensed with various aldehydes. These …
from different amines which was further condensed with various aldehydes. These …
Influence of the solvents through molecular structure, wavefunction studies, biological activity prediction and molecular docking studies of 4, 4-((1, 2-phenylenebis …
N Elangovan, TS Ganesan, R Vignesh… - Journal of Molecular …, 2023 - Elsevier
The compound was synthesized via Schiff base method with o-phenylenediamine and
vanillin. IR, 1 H NMR, 13 C NMR, and UV–Visible spectroscopy were used to describe the …
vanillin. IR, 1 H NMR, 13 C NMR, and UV–Visible spectroscopy were used to describe the …
Synthesis, spectroscopy, solvation effect, topology and molecular docking studies on 2, 2′-((1, 2 phenylenebis (azaneylylidene)) bis (methaneylylidene)) bis (4 …
N Elangovan, TS Ganesan, KP Lisha… - Journal of Molecular …, 2025 - Elsevier
Abstract The 2, 2′-((1, 2 phenylenebis (azaneylylidene)) bis (methaneylylidene)) bis (4-
bromophenol)(5BSOP) Schiff base was synthesized, characterized using different …
bromophenol)(5BSOP) Schiff base was synthesized, characterized using different …