Microwave assisted synthesis, vibrational spectra, Hirshfeld surface and interaction energy, DFT, topology, in silico ADMET and molecular docking studies of 1, 2-bis …
R Subramaniyan, R Ramarajan, A Ramalingam… - Journal of Molecular …, 2023 - Elsevier
The aim of this research is to synthesize symmetric azine using microwave irradiation. The
symmetrical azine, 1, 2-bis (4-methoxybenzylidene) hydrazine (abbreviated as B4MbH) was …
symmetrical azine, 1, 2-bis (4-methoxybenzylidene) hydrazine (abbreviated as B4MbH) was …
Bi-functional hydrogen and coordination bonding surfactant: A novel and promising collector for improving the separation of calcium minerals
Mono-functional chelating collectors exhibit limited selectivity in the flotation of minerals. In
particular, the selective separation of calcium minerals presents a significant challenge …
particular, the selective separation of calcium minerals presents a significant challenge …
Theoretical conformations studies on 2-Acetyl-gamma-butyrolactone structure and stability in aqueous phase and the solvation effects on electronic properties by …
M Thirunavukkarasu, G Balaji, S Muthu… - Computational and …, 2022 - Elsevier
Abstract The 2-Acetyl-gamma-butyrolactone (2-AgBL) was characterized by quantum
computational studies with DFT approaches. A relaxed PES scan was employed in this …
computational studies with DFT approaches. A relaxed PES scan was employed in this …
Synthesis, crystallographic and spectroscopic investigation, chemical reactivity, hyperpolarizabilities and in silico molecular docking study of (Z)-2N-(tert‑butylimino) …
FZ Boudjenane, F Triki-Baara, N Boukabcha… - Journal of Molecular …, 2023 - Elsevier
This study presents the results related to the synthesis of (Z)-2N-(tert‑butylimino)-3N'-(4-
methoxyphenyl) thiazolidin-4-one (TMTh) and its characterization by X-ray diffraction and …
methoxyphenyl) thiazolidin-4-one (TMTh) and its characterization by X-ray diffraction and …
Computational investigation of dyes-sensitized solar cells containing various π-bridges achieving high photovoltaic performance with triazatruxene-based dyes
A Abdelaaziz, SM Bouzzine, M Hamidi - Journal of Photochemistry and …, 2024 - Elsevier
In this work, three organic triazatruxene-based dyes, containing cyanoacrylic acid as
acceptor and different five-membered rings in the π-bridge, such as 5, 5 …
acceptor and different five-membered rings in the π-bridge, such as 5, 5 …
The supramolecular frameworks and electrocatalytic properties of two new structurally diverse tertiary phosphane-appended nickel (ii) and copper (i) thiosquarates
D Srivastava, A Kushwaha, G Kociok-Köhn… - …, 2023 - pubs.rsc.org
In this study, two new heteroleptic complexes with compositions [Ni (mtsq) 1.85 Cl0. 15
(dppe)](CH2Cl2) 0.06 (CH3OH) 0.09 (Ni-mtsq) and [Cu (mtsq)(PPh3) 2](Cu-mtsq)(dppe= 1 …
(dppe)](CH2Cl2) 0.06 (CH3OH) 0.09 (Ni-mtsq) and [Cu (mtsq)(PPh3) 2](Cu-mtsq)(dppe= 1 …
[HTML][HTML] Spectroscopic characteristics, stability, reactivity, and corrosion inhibition of AHPE-dop compounds incorporating (B, Fe, Ga, Ti): A DFT investigation
This study employs density functional theory (DFT) approach with Gaussian-09 W and
Gauss view-05 programs, utilizing the DFT/B3LYP level of theory (method)/6–31 (d, p) basis …
Gauss view-05 programs, utilizing the DFT/B3LYP level of theory (method)/6–31 (d, p) basis …
One-pot liquid microwave-assisted green synthesis of neutral trans-Cl2Cu (NNOH) 2: XRD/HSA-interactions, antifungal and antibacterial evaluations
In the present work, the ethyl-1-(hydroxymethyl)-5-methy-3-carboxylatel pyrazole) NNOH
(polydentate ligand was used to synthesize a new trans-Cl 2 Cu (NNOH) 2 complex via one …
(polydentate ligand was used to synthesize a new trans-Cl 2 Cu (NNOH) 2 complex via one …
New benzyltriethylammonium/urea deep eutectic solvent: Quantum calculation and application to hyrdoxylethylcellulose modification
O Azougagh, S Essayeh, N Achalhi, A El Idrissi… - Carbohydrate …, 2022 - Elsevier
In this paper, a new deep eutectic solvent (DES) has been successfully synthesized that is
based on benzyltriethylammonium bromide as a hydrogen bond acceptor (HBA) and urea …
based on benzyltriethylammonium bromide as a hydrogen bond acceptor (HBA) and urea …
Effect of a substituent on the properties of salicylaldehyde hydrazone derivatives
M Hoelm, J Adamczyk, K Wzgarda-Raj… - The Journal of Organic …, 2023 - ACS Publications
The present study investigates the effect of the substitution of salicylaldehyde hydrazones at
two selected positions, ie, the para-position with regard to the proton-donating and proton …
two selected positions, ie, the para-position with regard to the proton-donating and proton …