Acesulfame based Co (II) complex: Synthesis, structural investigations, solvatochromism, Hirshfeld surface analysis and molecular docking studies
A novel acesulfame based Co (II) complex,[Co (acs) 2 (abz) 2]. C 2 H 4 O, was prepared and
structurally elucidated by single crystal X-ray crystallography, UV–Vis, FT-IR spectroscopy …
structurally elucidated by single crystal X-ray crystallography, UV–Vis, FT-IR spectroscopy …
[HTML][HTML] Microwave-assisted synthesis, antioxidant activity, docking simulation, and DFT analysis of different heterocyclic compounds
In this investigation, pressure microwave irradiation was used to clarify the activity of 1-(2-
hydroxyphenyl)-3-(4-methylphenyl) prop-2-en-1-one (3) towards several active methylene …
hydroxyphenyl)-3-(4-methylphenyl) prop-2-en-1-one (3) towards several active methylene …
Elucidation of collagen amino acid interactions with metals (B, Ni) encapsulated graphene/PEDOT material: insight from DFT calculations and MD simulation
RA Timothy, H Louis, EA Adindu, TE Gber… - Journal of Molecular …, 2023 - Elsevier
Collagen amino acids play a pivotal role as essential building blocks within diverse
biological structures. Exploring their interactions with composite materials holds the potential …
biological structures. Exploring their interactions with composite materials holds the potential …
Synthesis, spectral, structural features, electronic properties, biological activities, computational, wave function properties, and molecular docking studies of (E)-4 …
S Sowrirajan, N Elangovan, G Ajithkumar… - Journal of Molecular …, 2022 - Elsevier
Abstract Infrared, Raman, 1HNMR, 13CNMR, and VU-Visible spectroscopy have been used
to characterize the newly synthesized compound (E)-4-((perfluorophenyl) methylene) …
to characterize the newly synthesized compound (E)-4-((perfluorophenyl) methylene) …
Synthesis, structural, DFT, quantum chemical modeling and molecular docking studies of (E)-4-(((5-methylfuran-2-yl) methylene) amino) benzenesulfonamide from 5 …
J Geethapriya, A Shanthidevi, M Arivazhagan… - Journal of the Indian …, 2022 - Elsevier
Abstract Schiff base (E)-4-(((5-methylfuran-2-yl) methylene) amino) benzene sulfonamide
(5M2FNI) compound was synthesized with coordination of 5-methyl-2-furaldehyde and …
(5M2FNI) compound was synthesized with coordination of 5-methyl-2-furaldehyde and …
Synthesis, structural, spectral, computational, docking and biological activities of Schiff base (E)-4-bromo-2-hydroxybenzylidene) amino)-N-(pyrimidin-2-yl) …
A Kanagavalli, R Jayachitra, G Thilagavathi… - Journal of the Indian …, 2023 - Elsevier
The newly synthesized, characterized, and theoretically investigated Schiff base compound
(E)-4-bromo-2-hydroxybenzylidene) amino)-N-(pyrimidin-2-yl) benzenesulfonamide …
(E)-4-bromo-2-hydroxybenzylidene) amino)-N-(pyrimidin-2-yl) benzenesulfonamide …
[HTML][HTML] Antioxidant activity of novel nitrogen scaffold with docking investigation and correlation of DFT stimulation
Heterocyclic scaffolds are frequently employed in drug development to treat a variety of
conditions, including cancers. These substances have the ability to engage covalently or …
conditions, including cancers. These substances have the ability to engage covalently or …
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, electronic structure, UV–vis, wave function, and molecular docking studies of Schiff base (Z)-N-(thiazol-2-yl)-4-((thiophene-2-ylmethylene) amino) …
A Kanagavalli, G Thilagavathi… - Polycyclic Aromatic …, 2023 - Taylor & Francis
Abstract The (Z)-N-(thiazol-2-yl)-4-((thiophene-2-ylmethylene) amino) benzenesulfonamide
(TH2TH) were synthesized. The geometry was optimized by density functional theory (DFT) …
(TH2TH) were synthesized. The geometry was optimized by density functional theory (DFT) …
[HTML][HTML] Role of donors in triggering second order non-linear optical properties of non-fullerene FCO-2FR1 based derivatives: A theoretical perspective
The organic compounds are known as an emerging class in the field of nonlinear optical
(NLO) materials. In this paper, D–π–A configured oxygen containing organic chromophores …
(NLO) materials. In this paper, D–π–A configured oxygen containing organic chromophores …