Quantum chemical design and prediction that complements understanding: How do the transition metals enhance the CO2 sensing ability of inorganic Mg12O12 …

MRSA Janjua - Journal of Physics and Chemistry of Solids, 2022 - Elsevier
Nanoscale magnesium oxide (Mg 12 O 12) clusters have enormous applications like toxic
gases sensing and removal, high temperature semiconductors, and as drug delivery …

Development of tripodal imine metal chelates: Synthesis, physicochemical inspection, theoretical studies and biomedical evaluation

HA Qasem, FN Sayed, M Feizi-Dehnayebi… - Inorganic Chemistry …, 2024 - Elsevier
Direct condensation of 2-acetylferrocene with tris (2-aminoethyl) amine resulted in a novel
tripodal imine ligand (L). Treatment of the metals' chlorides (Fe 3+, Cr 3+, Co 2+, Ni 2+, Cu …

Rational design and synthesis of efficient sunscreens to boost the solar protection factor

R Losantos, I Funes‐Ardoiz, J Aguilera… - Angewandte …, 2017 - Wiley Online Library
Skin cancer incidence has been increasing in the last decades, but most of the commercial
formulations used as sunscreens are designed to protect only against solar erythema. Many …

Theoretical Investigation of para Amino-Dichloro Chalcone Isomers. Part II: A DFT Structure–Stability Study of the FMO and NLO Properties

HA Hussein, GF Fadhil - ACS omega, 2023 - ACS Publications
The density functional theory (DFT) method using the functional hybrid (B3LYP) and 6-311G
(d, p) basis set was utilized for the geometry optimization with dispersion correction …

An overview on the Robinson annulation

ZQ Liu - Current Organic Chemistry, 2018 - ingentaconnect.com
The Robinson annulation represents a tandem process including the Michael addition and
intramolecular Aldol condensation, affording biscyclo [4.4. 0]-1-decen-3-one skeleton with …

Synthesis, characterizations of new Schiff base heterocyclic derivatives and their optoelectronic, computational studies with level II & III features of LFPs

K Upendranath, T Venkatesh, TN Lohith… - Journal of Molecular …, 2022 - Elsevier
Organic Schiff base compounds with luminous characteristics are receiving attention and
increasing demand for the imaging of latent fingerprints (LFPs) at crime scenes. Sb1 and …

The effect of structural modification of novel D-π-A-π-D molecules on their performance as donors in bulk heterojunction solar cells: Theoretical investigation

Y Bouzineb, A Fitri, AT Benjelloun, M Benzakour… - Computational and …, 2024 - Elsevier
We have used density functional theory (DFT) and time-dependent density functional theory
(TD-DFT) to perform a theoretical study of seven novel small molecules SMi (i= 1–7) …

[HTML][HTML] Synthesis, structure investigation, DFT analysis, optical, and photoelectrical properties of 9-bromo-3-hydroxychromeno [4, 3-b] pyrazolo [4, 3-e] pyridin-5 (1H) …

SA Halim, MA Ibrahim - Results in Chemistry, 2022 - Elsevier
Abstract Chemical transformation of 6-bromochromone-3-carbonitrile (1) with
cyanoacetohydrazide in boiling acetic acid yielded the novel 9-bromo-3 hydroxychromeno …

Spectroscopic, quantum chemical and molecular docking studies on friedelin, the major triterpenoid isolated from Garcinia imberti

SV Aswathy, IH Joe, KB Rameshkumar - Journal of Molecular Structure, 2022 - Elsevier
Friedelin, a Garcinia imberti isolate, was subjected to a detailed theoretical study using the
density functional theory. Theoretical calculations, such as optimized geometry, electronic …

Efficient Synthesis of Pyrido [3, 4-c] cinnolines and Pyrido [3, 2-c] cinnolines by Intramolecular Azo Coupling Reaction of 4, 6-Diaryl-3-pyridine Diazonium Salts and …

AY Fisenko, VY Shuvalov, EV Arshinov… - …, 2024 - thieme-connect.com
A new method is proposed for the synthesis of pyrido [3, 4-c] cinnolines and pyrido [3, 2-c]
cinnolines. Pyridine-3-diazonium tetrafluoroborates, containing donor methoxy groups in …