Synthesis, DFT studies on a series of tunable quinoline derivatives DOI Creative Commons
Nagesh Dhanaji Chavan,

V. Vijayakumar

RSC Advances, Journal Year: 2024, Volume and Issue: 14(29), P. 21089 - 21101

Published: Jan. 1, 2024

The synthesis, Density Functional Theory (DFT) calculations, and photo physical characteristics of a range quinoline derivatives have been described in the present work. Initially, innovative are synthesized through cyclization 2-amino-5-nitrobenzophenone with either acetyl acetone or ethyl acetoacetate, followed by reducing nitro group to an amine. Subsequently, these compounds undergo acid-amine cross-coupling reaction. investigation shows DFT properties substances. It is noteworthy that compound 6z exhibits most remarkable Stokes shift among fluorophores investigated. Furthermore, research also provides insights into electrophilicity index, Electronegativity, chemical potential, hardness softness properties. These determined utilizing calculations evaluating electron potential efficiency using computational methods Time-Dependent (TD-DFT) predict absorption spectra molecules at B3LYP/6-31G'(d,p) level/basis.

Language: Английский

Synthesis, DFT studies on a series of tunable quinoline derivatives DOI Creative Commons
Nagesh Dhanaji Chavan,

V. Vijayakumar

RSC Advances, Journal Year: 2024, Volume and Issue: 14(29), P. 21089 - 21101

Published: Jan. 1, 2024

The synthesis, Density Functional Theory (DFT) calculations, and photo physical characteristics of a range quinoline derivatives have been described in the present work. Initially, innovative are synthesized through cyclization 2-amino-5-nitrobenzophenone with either acetyl acetone or ethyl acetoacetate, followed by reducing nitro group to an amine. Subsequently, these compounds undergo acid-amine cross-coupling reaction. investigation shows DFT properties substances. It is noteworthy that compound 6z exhibits most remarkable Stokes shift among fluorophores investigated. Furthermore, research also provides insights into electrophilicity index, Electronegativity, chemical potential, hardness softness properties. These determined utilizing calculations evaluating electron potential efficiency using computational methods Time-Dependent (TD-DFT) predict absorption spectra molecules at B3LYP/6-31G'(d,p) level/basis.

Language: Английский

Citations

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