Molecular Interactions and Structural Transformations in Water Complexes with Azoles in Solid Films: IR and DFT Study DOI
Rostislav Kapustin, И. И. Гринвальд, Alina Agrba

et al.

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(42)

Published: Nov. 1, 2024

Abstract Azoles are widely used as bioactive substances, herbicides, catalysts, corrosion inhibitors, polymeric compositors, organometallic ligands, and optical elements’ components. The interaction with water plays a crucial role in many applications of azoles. objective this study is to observe the molecular structural transformations 1,2‐ 1,3‐diazoles’, 1,2,3‐ 1,2,4‐triazoles’ complexes molecules. We have selected most valuable for application theoretical interest azoles different structures, which allowed us consider basic features their aqueous complexes. IR method allowing fix intermediates solid phase. also employed hybrid B3LYP functional DFT GD3BJ dispersion correction. At cluster formation, hydrogen atom transfer arises, providing labile spatial arrangement system. formation azoles’ hydronium ion having relatively low binding energy allows reshaping complexes’ structure at cluster‐to‐cluster transition. complex accompanied by participation both azole atoms. This provides mobile clusters transition from donor acceptor centers.

Language: Английский

Unexpected Tellurohalogenation of Terminal N‐Alkynyl (Alkenyl) Derivatives of 4‐Functionalized Pyrazoles DOI Creative Commons
M.V. Povidaichyk, Svitlana V. Shishkina, Eugeniy N. Ostapchuk

et al.

ChemistryOpen, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 26, 2025

Abstract The efficient synthesis of terminal N‐alkenyl and N‐alkynyl derivatives pyrazole‐4‐carboxylic acids their methyl esters as substrates for studying electrophilic heterocyclization has been reported. regiochemistry stereoselectivity the tellurium‐induced 1‐pentynyl (butynyl, butenyl) substituted under action tellurium (IV) oxide in hydrohalic acid were determined. This leads to formation tetrahydropyrazolo[1,2‐a]pyridazinium dihydropyrazolo[1,2‐a]pyrazolium intramolecular salts, confirmed by X‐ray diffraction (XRD) comprehensive spectral analysis.

Language: Английский

Citations

0
Pyridazine: A privileged scaffold in the development of 21st-century pesticides DOI
Chao Chen, Geng Wang, Ke Li

et al.

Chinese Chemical Letters, Journal Year: 2025, Volume and Issue: unknown, P. 110902 - 110902

Published: Jan. 1, 2025

Language: Английский

Citations

0
Aggregation-induced enhanced emission (AIEE), pH sensing and selective detection of sulfuric acid of novel imidazole-based surrogates made via microwave-assisted synthesis DOI Creative Commons

Noorullah Baig,

Suchetha Shetty,

Anuvasita Parikh

et al.

RSC Advances, Journal Year: 2025, Volume and Issue: 15(8), P. 5932 - 5941

Published: Jan. 1, 2025

Novel imidazole derivatives were made exhibiting Aggregation Induced Enhanced Emission with strong luminescence (435–453 nm). The compounds also disclosed pH sensing properties, especially towards sulfuric acid at concentrations as of 16.5 μM.

Language: Английский

Citations

0
Pyrazolo[3,4-d]pyrimidin-4-one derivatives bearing an aniline group: design, synthesis and antifungal activity DOI
Xiaobin Wang, Huajian Chen, Lily Yan

et al.

Chemical Papers, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 28, 2025

Language: Английский

Citations

0
Three multifunctional difluoroboron fluorescent dyes with five member N-heterocyclic ring for mechanofluorochromic behaviors, the ink-free writing and latent fingerprints imaging DOI
Chunlin Chen,

Jiazhuang Tian,

Shan Li

et al.

Journal of Photochemistry and Photobiology A Chemistry, Journal Year: 2024, Volume and Issue: 460, P. 116125 - 116125

Published: Nov. 1, 2024

Language: Английский

Citations

1
Molecular Interactions and Structural Transformations in Water Complexes with Azoles in Solid Films: IR and DFT Study DOI
Rostislav Kapustin, И. И. Гринвальд, Alina Agrba

et al.

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(42)

Published: Nov. 1, 2024

Abstract Azoles are widely used as bioactive substances, herbicides, catalysts, corrosion inhibitors, polymeric compositors, organometallic ligands, and optical elements’ components. The interaction with water plays a crucial role in many applications of azoles. objective this study is to observe the molecular structural transformations 1,2‐ 1,3‐diazoles’, 1,2,3‐ 1,2,4‐triazoles’ complexes molecules. We have selected most valuable for application theoretical interest azoles different structures, which allowed us consider basic features their aqueous complexes. IR method allowing fix intermediates solid phase. also employed hybrid B3LYP functional DFT GD3BJ dispersion correction. At cluster formation, hydrogen atom transfer arises, providing labile spatial arrangement system. formation azoles’ hydronium ion having relatively low binding energy allows reshaping complexes’ structure at cluster‐to‐cluster transition. complex accompanied by participation both azole atoms. This provides mobile clusters transition from donor acceptor centers.

Language: Английский

Citations

1