Abderrazzak Bouhaoui, Aziz Moumad, Mohammed Eddahmi, Necmi Dege, Muhammad Asam Raza, Latifa Bouissane
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Theoretical study of the stability and reactivity of nitro-coumarins and amino-coumarins by DFT method
Abstract
The nitration reaction was applied to synthesize new substituted coumarin derivatives which undergo a reduction reaction to give the corresponding amino-coumarins. The structures of the nitro-coumarins and amino-coumarins were elucidated by 1H, 13C NMR and infrared spectroscopy. The reactivity indices of the target molecules were computed with conceptual density functional theory framework using DFT/B3PW91/6-31G(d, p). The computed data in terms of 1H NMR and IR of all the synthesized nitro-coumarins (N1–N3) and amino-coumarins (A1–A3) were compared to the experimental data. Nitro-coumarin (N1) is the least hyperpolarizable of the compound among understudied compounds, making it the most stable and least responsive to nonlinear optics (NLO), while (A1) has the highest hyperpolarizability, making it the least stable and most NLO responsive. Every synthesized compound shows a significant three-dimensional delocalization of the pi-electron, which is crucial for explaining responses to nonlinear optics.
期刊介绍：
Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance.
Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.
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