Design, synthesis and multifunctional bioactivity evaluation of a novel Dipyrazolo[1,5]diazocine-3,8-dione derivative Insights from XRD, Hirshfeld surface analysis surface, DFT studies, NBO, QTAIM, and Molecular Docking

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 142873 - 142873

Опубликована: Июнь 1, 2025

Язык: Английский

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Comparative Study of Two Spectral Methods for Estimating the Excited State Dipole Moment of Non-Fluorescent Molecules

Molecules, Год журнала: 2024, Номер 29(14), С. 3358 - 3358

Опубликована: Июль 17, 2024

The electronic absorption spectral characteristics of cycloimmonium ylids with a zwitterionic structure have been analyzed in forty-three solvents different hydrogen bonding abilities. two lack fluorescence emission but are very dynamic spectra. Using the maximum ICT band, goal was to establish an accurate relationship between shift visible band and solvent parameters estimate descriptors first (the) excited state: dipole moment polarizability. Two procedures were involved: variational method relationships Abe model. results indicate that state methylids decreases process comparison ground state. introduction correction term model neglects intermolecular H-bonding interactions leads more determination descriptors. strong solvatochromic response both has further applied distinguishing as function their specific parameters. Principal component analysis five selected properties, including charge transfer band. discriminate several binary mixtures.

Язык: Английский

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Robust Organocatalytic Three-Component Approach to 1,3-Diarylallylidene Pyrazolones via Consecutive Double Condensation Reactions

The Journal of Organic Chemistry, Год журнала: 2024, Номер unknown

Опубликована: Ноя. 16, 2024

A robust pyrrolidine-BzOH salt-catalyzed one-pot three-component reaction involving 4-unsubstituted pyrazolones, aryl/heteroarylaldehydes, and aryl methyl ketones is reported for the first time. This catalytic process fortifies an efficient method, allowing practical synthesis of a wide array synthetically useful 1,3-diarylallylidene pyrazolones in good to high yields exclusively their single geometrical isomer forms. Furthermore, this catalyst facilitates sequential double condensation under thermal conditions, thereby enabling two consecutive C═C bonds through displacement groups. Moreover, organocatalytic technique achieves 100% carbon atom economy, marking significant step forward toward sustainable synthesis.

Язык: Английский

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Electron Donor-Acceptor Complex Enabled Photocascade Strategy for Synthesis of trans-Dihydrofuro[3,2-c]chromen-4-one Scaffolds via Radical Conjugate Addition of Pyridinium Ylide

Chemical Communications, Год журнала: 2024, Номер unknown

Опубликована: Янв. 1, 2024

A photocascade strategy is disclosed for the synthesis of trans -dihydrofurocoumarin utilising EDA complex followed by 1,4-radical conjugate addition pyridinium ylide.

Язык: Английский

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Highly Diastereoselective Synthesis of 2,3-Dihydropyrroles via Formal [4 + 1] Annulation Reaction of α,β-Unsaturated Imines and in Situ Generated Pyridinium Ylide

The Journal of Organic Chemistry, Год журнала: 2024, Номер unknown

Опубликована: Дек. 20, 2024

We report a cascade approach for the synthesis of 2,3-dihydropyrroles derivatives via formal [4 + 1] annulation reaction α,β-unsaturated imines with

Язык: Английский

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