Singlet oxygen in the removal of organic pollutants: An updated review on the degradation pathways based on mass spectrometry and DFT calculations
The degradation of pollutants by a non-radical pathway involving singlet oxygen (1 O 2) is
highly relevant in advanced oxidation processes. Photosensitizers, modified photocatalysts …
highly relevant in advanced oxidation processes. Photosensitizers, modified photocatalysts …
Efficiency and development of guanidine chelate catalysts for rapid and green synthesis of 7‐amino‐4,5‐dihydro‐tetrazolo[1,5‐a]pyrimidine‐6‐carbonitrile derivatives …
MAEAAA El‐Remaily, T El‐Dabea… - Applied …, 2023 - Wiley Online Library
Three GUBZCu, GUBZVO, and GUBZPd chelates have been prepared from 2‐guanidino
benzimidazole (GUBZ ligand) by a bidentate coordinating approach. FT‐IR, mass, and NMR …
benzimidazole (GUBZ ligand) by a bidentate coordinating approach. FT‐IR, mass, and NMR …
Engineering push–pull structural versatility in highly functional carbazole-based hole transporting materials design for efficient perovskites solar devices
This study proposes a push–pull molecular engineering strategy to design highly functional
hole transport materials (HTMs) for perovskite solar cells (PSCs). The strategy involves …
hole transport materials (HTMs) for perovskite solar cells (PSCs). The strategy involves …
How the conformational movement of the substrate drives the regioselective C–N bond formation in P450 TleB: insights from molecular dynamics simulations and …
Z Wang, W Diao, P Wu, J Li, Y Fu, Z Guo… - Journal of the …, 2023 - ACS Publications
P450 TleB catalyzes the oxidative cyclization of the dipeptide N-methylvalyl-tryptophanol
into indolactam V through selective intramolecular C–H bond amination at the indole C4 …
into indolactam V through selective intramolecular C–H bond amination at the indole C4 …
Generating QM1B with PySCF
The emergence of foundation models in Computer Vision and Natural Language Processing
have resulted in immense progress on downstream tasks. This progress was enabled by …
have resulted in immense progress on downstream tasks. This progress was enabled by …
Synthesis, spectroscopic, crystal structure, DFT, hirshfeld surface and molecular docking analysis of hexahydroquinoline derivative (HQ)
A Fatima, G Khanum, DD Agrawal… - Polycyclic Aromatic …, 2023 - Taylor & Francis
The synthesis of a HQ derivative using a one-pot multicomponent synthesis is reported.
Single crystal X-Ray diffraction at 293 K was used to characterize the material, which was …
Single crystal X-Ray diffraction at 293 K was used to characterize the material, which was …
A DFT study of vibrational spectra of 5-chlorouracil with molecular structure, HOMO–LUMO, MEPs/ESPs and thermodynamic properties
JS Singh, MS Khan, S Uddin - Polymer Bulletin, 2023 - Springer
The density functional theory calculation has been carried out for the analysis of 5-
chlorouracil using DFT/Gaussian 09 with GAR2PED. Recorded experimental spectra for …
chlorouracil using DFT/Gaussian 09 with GAR2PED. Recorded experimental spectra for …
A new G-quadruplex-specific photosensitizer inducing genome instability in cancer cells by triggering oxidative DNA damage and impeding replication fork …
Photodynamic therapy (PDT) ideally relies on the administration, selective accumulation and
photoactivation of a photosensitizer (PS) into diseased tissues. In this context, we report a …
photoactivation of a photosensitizer (PS) into diseased tissues. In this context, we report a …
[HTML][HTML] Molecular level interaction of solvents (water, benzene and DMSO) analysis of the 2-Bromo-6-nitrotoluene's reactive charge transfer, docking, and …
P Sangeetha, A Prabakaran, N Issaoui… - Journal of King Saud …, 2023 - Elsevier
The chemical structure of 2-Bromo-6-nitrotoluene was optimized using the B3LYP/6–311++
G (d, p) basis set and density functional theory. Calculations were made on the molecules of …
G (d, p) basis set and density functional theory. Calculations were made on the molecules of …
Transition metals based metalides TM-Janus-TM (where TM= Sc–Zn and Janus= F6C6H6); A theoretical study of nonconventional metalides with excellent static and …
Continuous progress is being made to bring forward the novel strategies for designing
materials with excellent stability and exceptional nonlinear optical response. For the first …
materials with excellent stability and exceptional nonlinear optical response. For the first …