Mechanistic Aspects of [3+2] Cycloaddition Reaction of Trifluoroacetonitrile with Diarylnitrilimines in Light of Molecular Electron Density Theory Quantum Chemical Study DOI Creative Commons
Agnieszka Łapczuk-Krygier, Mar Ríos‐Gutiérrez

Molecules, Journal Year: 2024, Volume and Issue: 30(1), P. 85 - 85

Published: Dec. 29, 2024

In this study, we investigated the [3+2] cycloaddition reaction of CF3CN (TFAN) with nitrilimine (NI) to produce 1,2,4-triazole and compared resulting isomers. We determined preferred pathway by examining electrophilic nucleophilic properties substrates, performing thermodynamic calculations for individual pathways, comparing them experimental results.

Language: Английский

Functionalized Triazoles: Design, Synthesis and Chemical Characterization of 1,2,3-triazolylmethylthio-1,3,4-oxadiazole derivatives as Insecticidal and Antibacterial Agents DOI
Hany M. Abd El‐Lateef, Mai M. Khalaf, Mohamed Gouda

et al.

Journal of the Indian Chemical Society, Journal Year: 2025, Volume and Issue: 102(2), P. 101578 - 101578

Published: Jan. 11, 2025

Language: Английский

Citations

1
Stereochemical insights into functionalized triazoles: applications of NMR and quantum chemistry DOI
Л. И. Ларина, Valentin A. Semenov

Russian Chemical Reviews, Journal Year: 2025, Volume and Issue: 94(4), P. RCR5160 - RCR5160

Published: April 1, 2025

The stereochemistry of tautomeric functionalized azoles is a challenge for theoretical research, since the correct interpretation chemical behaviour and biological activity these compounds depends on understanding factors that determine structural features relative stability their tautomers. Due to physicochemical properties, 1,2,3- 1,2,4-triazoles are most promising research objects in various fields ranging from medicine, bioorganic chemistry agrochemistry materials science. This review first in-depth analysis data structure stereochemical 1,2,3-triazoles (their carbaldehydes, carbaldehydoximes, barbiturates malononitriles), model analogues, as well related compounds, obtained by combined methods based multipulse multinuclear 1H, 13C, 15N 29Si NMR spectroscopy quantum calculations. <br> bibliography includes 320 references.

Language: Английский

Citations

0
Synthesis, and Thoroughly Characterization of a Novel Sterically Demanding Hybrid Alkyl-Electrochemically Active Ferrocenyl Triazole; 1-Adamantyl-4-Ferrocenyl-5h-1,2,3-Triazole as a Model Case DOI
Daniel Canseco‐González, Alejandro O. Viviano‐Posadas, Gilberto Rocha‐Ortiz

et al.

Published: Jan. 1, 2025

Language: Английский

Citations

0
Mechanistic Aspects of [3+2] Cycloaddition Reaction of Trifluoroacetonitrile with Diarylnitrilimines in Light of Molecular Electron Density Theory Quantum Chemical Study DOI Creative Commons
Agnieszka Łapczuk-Krygier, Mar Ríos‐Gutiérrez

Molecules, Journal Year: 2024, Volume and Issue: 30(1), P. 85 - 85

Published: Dec. 29, 2024

In this study, we investigated the [3+2] cycloaddition reaction of CF3CN (TFAN) with nitrilimine (NI) to produce 1,2,4-triazole and compared resulting isomers. We determined preferred pathway by examining electrophilic nucleophilic properties substrates, performing thermodynamic calculations for individual pathways, comparing them experimental results.

Language: Английский

Citations

0