Journal ArticleDOI
Molecular modeling and antioxidant evaluation of new di-2-thienyl ketones festooned with thiazole or pyridine moiety
TLDR
In this paper, different derivatives of 5-(5-bromothien-2-oyl)-2-(phenylamino)thiophen-3-yl) ethylidene-hydrazinylthiazole were prepared by utilizing the synthesized 2-thienyl ketone (3) as a precursor.About:
This article is published in Journal of Molecular Structure.The article was published on 2022-01-05. It has received 4 citations till now. The article focuses on the topics: Chemistry & HOMO/LUMO.read more
Citations
More filters
Journal ArticleDOI
Molecular modeling of new thiazolyl-thiophene based compounds as antioxidant agents
Hana M. Abumelha,Abrar A. Bayazeed,Amerah Alsoliemy,Aisha Hossan,Arwa Wasel Hamed Alharbi,Fawaz A. Saad,Nashwa M. El-Metwaly +6 more
TL;DR: In this article , the authors applied DFT/B3LYP studies to explore the structural and electronic properties of the synthesized thiazolyl-thiophene-2-carboxamide derivatives.
Journal ArticleDOI
Synthesis, Molecular Modeling, and Antioxidant Activity of New Thiadiazole-Triazole Analogs Hybridized with Thiophene
Abrar A. Bayazeed,Khalid Abdulmohsen M. Althumayri,Sraa Abu-Melha,Amerah Alsoliemy,Rua B. Alnoman,Jihan Qurban,Nashwa M. El-Metwaly +6 more
Journal ArticleDOI
Europium (III) complex-based fluorescent probe for instantaneous, selective, and sensitive detection of phosgene.
TL;DR: In this paper , a simple Eu3+ complex with 2-hydroxyl-1H-benzimidazole moiety was used as a phosgene probe.
References
More filters
Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Journal ArticleDOI
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
Journal ArticleDOI
Free radicals and antioxidants: a personal view.
TL;DR: Diet-derived antioxidants may be particularly important in diminishing cumulative oxidative damage and helping us to stay healthier for longer.
Journal ArticleDOI
Pair-distribution function and its coupling-constant average for the spin-polarized electron gas
John P. Perdew,Yue Wang +1 more
TL;DR: An analytic representation of g\ifmmode\bar\else\textasciimacron\fi{} (and hence g) in real space for a uniform electron gas with density parameter ${\mathit{r}$ and spin polarization \ensuremath{\zeta}.
Journal ArticleDOI
Local Softness and Hardness Based Reactivity Descriptors for Predicting Intra- and Intermolecular Reactivity Sequences: Carbonyl Compounds
TL;DR: In this paper, the DFT-based descriptors "local softness" and "local hardness" are used as reactivity indices to predict the reactivity sequences (both intramolecular and intermolecular) of carbonyl compounds toward nucleophilic attack on them.
Related Papers (5)
Novel thiophene-benzothiazole derivative azomethine and amine compounds: Microwave assisted synthesis, spectroscopic characterization, solvent effects on UV-Vis absorption and DFT studies
Emel Ermiş,Kaan Durmuş +1 more