[HTML][HTML] Computational investigation of solvent interaction (TD-DFT, MEP, HOMO-LUMO), wavefunction studies and molecular docking studies of 3-(1-(3-(5-((1 …
S Kanchana, T Kaviya, P Rajkumar, MD Kumar… - Chemical Physics …, 2023 - Elsevier
Initially, we have done the conformational analysis, total of 564 confirmations were
available, we noted highest energy value is 56.499 and the ring energy is 67.982. After …
available, we noted highest energy value is 56.499 and the ring energy is 67.982. After …
Synthesis and charaterizations of the Schiff base derived from 2-hydroxy-5-nitrobenzaldehyde alongwith Hirshfeld surface analysis and computational study
The current research work is about the synthesis of the novel Schiff base obtained by the
condensation reaction of 2-hydroxy-5-nıtrobenzaldehyde with 3-fluoroaniline. The …
condensation reaction of 2-hydroxy-5-nıtrobenzaldehyde with 3-fluoroaniline. The …
Synthesis and spectroscopic characterization of schiff base metal complexes, biological activity, and molecular docking studies
New cobalt (II), copper (II), and zinc (II) Schiff metal complexes were synthesized by the
condensation reaction of 4-nitrobenzene-1, 2-diamine with 3–4-(diethylamino)-2 …
condensation reaction of 4-nitrobenzene-1, 2-diamine with 3–4-(diethylamino)-2 …
Synthesis, solvent role (water and DMSO), antimicrobial activity, reactivity analysis, inter and intramolecular charge transfer, topology, and molecular docking studies …
N Elangovan, S Sowrirajan, N Arumugam… - Journal of Molecular …, 2023 - Elsevier
In the current study, a molecule (E)-3-(((9H-purin-6-yl) imino) methyl) phenol (A3H) was
made and its structure was characterized through the application of spectroscopic …
made and its structure was characterized through the application of spectroscopic …
Synthesis, characterization, and electronic structure of bioactive vanillin based fluorescent Schiff bases
This manuscript presents a comprehensive investigation into the Synthesis, characterization,
and molecular properties of a novel compound,(E)-2-methoxy-4-((phenylimino) methyl) …
and molecular properties of a novel compound,(E)-2-methoxy-4-((phenylimino) methyl) …
Solution stage fluorescence and anticancer properties of azomethine compounds from sulpha drugs: synthesis, experimental and theoretical insights
In this comprehensive scientific study, we present the synthesis, characterization, and
detailed analysis of two Schiff base compounds,(E)-4-((4-bromobenzylidene) amino)-N …
detailed analysis of two Schiff base compounds,(E)-4-((4-bromobenzylidene) amino)-N …
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 …
Non-covalent interaction, biological activity prediction, topology and molecular docking studies on adenine derivative
DR Durai, N Elangovan, S Sowrirajan… - Journal of Molecular …, 2024 - Elsevier
Abstract The schiff base 4-(((9H-purin-6-yl) imino) methyl)-2‑methoxy-6-nitrophenol (A5NV)
was synthesized and characterized by FTIR, UV, 1 H 13 C–NMR spectral analysis. The …
was synthesized and characterized by FTIR, UV, 1 H 13 C–NMR spectral analysis. The …
Solvation and its influence on the electronic structure and pharmacological activity of 2-fluoro-6-trifluromethyl acetophenone
S Mallika, N Thirughanasambantham, B Revathi… - Journal of Molecular …, 2024 - Elsevier
The molecular framework and vibrational spectra of 2′-Fluoro-6′-Trifluoromethyl
Acetophenone (MA3) in diverse solvent environments are being studied using quantum …
Acetophenone (MA3) in diverse solvent environments are being studied using quantum …