Synthesis, DFT studies on a series of tunable quinoline derivatives.
| Title: | Synthesis, DFT studies on a series of tunable quinoline derivatives. |
|---|---|
| Authors: | Chavan ND; Department of Chemistry, School of Advanced Sciences, Vellore Institute of Technology Vellore 632016 India chavannagesh605@gmail.com vvijayakumar@vit.ac.in kvpsvijayakumar@gmail.com.; Vijayakumar V; Department of Chemistry, School of Advanced Sciences, Vellore Institute of Technology Vellore 632016 India chavannagesh605@gmail.com vvijayakumar@vit.ac.in kvpsvijayakumar@gmail.com. |
| Source: | RSC advances [RSC Adv] 2024 Jul 04; Vol. 14 (29), pp. 21089-21101. Date of Electronic Publication: 2024 Jul 04 (Print Publication: 2024). |
| Publication Type: | Journal Article |
| Language: | English |
| Journal Info: | Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 101581657 Publication Model: eCollection Cited Medium: Internet ISSN: 2046-2069 (Electronic) Linking ISSN: 20462069 NLM ISO Abbreviation: RSC Adv Subsets: PubMed not MEDLINE |
| Imprint Name(s): | Original Publication: Cambridge [England] : Royal Society of Chemistry, [2011]- |
| Abstract: | The synthesis, Density Functional Theory (DFT) calculations, and photo physical characteristics of a range of quinoline derivatives have been described in the present work. Initially, the innovative derivatives are synthesized through the cyclization of 2-amino-5-nitrobenzophenone with either acetyl acetone or ethyl acetoacetate, followed by reducing the nitro group to an amine. Subsequently, these compounds undergo an acid-amine cross-coupling reaction. The investigation shows the DFT and photo physical properties of these substances. It is noteworthy that compound 6z exhibits the most remarkable Stokes shift among the fluorophores investigated. Furthermore, the research also provides insights into the electrophilicity index, Electronegativity, chemical potential, chemical hardness and softness properties. These properties are determined by utilizing Density Functional Theory (DFT) calculations and evaluating electron potential efficiency and using computational methods Time-Dependent Density Functional Theory (TD-DFT) to predict absorption spectra in molecules at the B3LYP/6-31G'(d,p) level/basis.; (This journal is © The Royal Society of Chemistry.) |
| Competing Interests: | The authors declare no conflicts of interest. |
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| Entry Date(s): | Date Created: 20240705 Latest Revision: 20240706 |
| Update Code: | 20260130 |
| PubMed Central ID: | PMC11223029 |
| DOI: | 10.1039/d4ra03961k |
| PMID: | 38966815 |
| Database: | MEDLINE |
Journal Article