[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 …
Fluorescent azomethine by the condensation of sulfadiazine and 4-chlorobenzaldehyde in solution: synthesis, characterization, solvent interactions, electronic …
N Elangovan, S Sowrirajan, AYA Alzahrani… - Polycyclic Aromatic …, 2024 - Taylor & Francis
The Schiff base was synthesized and characterized with Infrared, Raman, UV, fluorescence,
and NMR studies. The present work is theoretically investigated using DFT/WB97XD/cc …
and NMR studies. The present work is theoretically investigated using DFT/WB97XD/cc …
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, computational, molecular docking studies and photophysical properties of (Z)-N-(pyrimidin-2-yl)-4-(thiophen-2-ylmethylene) amino) benzenesulfonamide
G Thilagavathi, R Jayachitra, A Kanagavalli… - Journal of the Indian …, 2023 - Elsevier
Abstract The (Z)-N-(pyrimidin-2-yl)-4-(thiophen-2-ylmethylene) amino) benzenesulfonamide
(TH2DA) were synthesized and characterized by the Infrared, UV–Visible, and NMR …
(TH2DA) were synthesized and characterized by the Infrared, UV–Visible, and NMR …
Investigation of molecular structure, topological and molecular docking studies of a novel anticancer drug pacritinib
N Elangovan, AY Alzahrani, G Ajithkumar… - Polycyclic Aromatic …, 2024 - Taylor & Francis
Abstract The B3LYP/cc-pVDZ basis set was used to optimize the best results of Pacritinib
whose systematic name is (E)-44-(2-(pyrrolidin-1-yl) ethoxy)− 6, 11-dioxa-3-aza-2 (4, 2) …
whose systematic name is (E)-44-(2-(pyrrolidin-1-yl) ethoxy)− 6, 11-dioxa-3-aza-2 (4, 2) …
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 …
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 …
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 …
A DFT investigation of Osmium decorated single walled carbon nanotubes for hydrogen storage
R Verma, N Jaggi - International Journal of Hydrogen Energy, 2024 - Elsevier
The investigation for hydrogen storage in armchair single walled carbon nanotubes
(SWCNTs) with decoration of osmium atom on the surface of tube has been done using ab …
(SWCNTs) with decoration of osmium atom on the surface of tube has been done using ab …