Efficient Synthesis of Novel Pyranoquinoline Derivatives from Simple Acetanilide Derivatives: Experimental and Theoretical Study of their Physicochemical Properties using DFT Calculations

Mirjafary, Zohreh; Saidian, Hamid; Sahandi, Morteza; Shojaei, Leila

doi:10.5935/0103-5053.20140103

Cited by 6 publications

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“…The solvation effects were simulated by the Polarizable Continuum Model (PCM) [17,18]. Today, there are large amounts of available functionals within the DFT theory and our option for the B3LYP is based on the fact that it has already been successfully used in other studies with quinoline derivatives [19][20][21][22][23][24]. The equilibrium geometries were confirmed by vibrational spectrum calculations since no imaginary frequencies were found.…”

Section: Computational Detailsmentioning

confidence: 99%

Theoretical-Experimental Photophysical Investigations of the Solvent Effect on the Properties of Green- and Blue-Light-Emitting Quinoline Derivatives

et al. 2017

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This paper describes the investigations on the solvatochromic effect and the photophysical properties of quinoline derivatives, compounds with potential applicability in optoelectronic devices. Using an experimental and theoretical approach, the effect of the solvent and the insertion of the phenyl, nitro, amino and dimethylamino group in the quinoline backbone were investigated. The use of Density Functional Theory (DFT) calculations provided the bases for the understanding of the energetic transitions observed in the absorption and fluorescence experiments. In general, it was observed a change in the wavelength of maximum absorption and fluorescence quantum yield of the studied compounds caused by the substituents in the quinoline core. This effect was correlated with the solvent dielectric constants.

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Section: Computational Detailsmentioning

confidence: 99%

Theoretical-Experimental Photophysical Investigations of the Solvent Effect on the Properties of Green- and Blue-Light-Emitting Quinoline Derivatives

et al. 2017

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“…In the context of our general interest in the synthesis of heterocycles and following our research on thioamide chemistry, [24][25][26][27][28][29] herein, we propose a facile synthesis of 1,4disubstituted-1,2,3-triazoles via the CuAAC reaction in the presence of a copper(II)-thioamide combination as an efficient and inexpensive catalytic system (Scheme 1). Thioamides are a class of organosulfur compounds which recently become a very important functional group in coordination chemistry.…”

Section: Introductionmentioning

confidence: 99%

A copper(ii)–thioamide combination as a robust heterogeneous catalytic system for green synthesis of 1,4-disubstituted-1,2,3-triazoles under click conditions

et al. 2015

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“…A modelagem molecular auxilia nos estudos de reações orgânicas para a otimização de condições reacionais que levem ao aumento de rendimento. 3 Outro importante tópico nesse trabalho é proporcionar na aula experimental da síntese da acetanilida a abordagem de efeitos eletrônicos. A partir dos resultados de ΔH e ΔG298 obtidos o professor pode correlaciona-los com conceitos de estruturas de ressonância, ataque nucleofílico, efeitos indutivo e mesomérico.…”

Section: Introductionunclassified

Estudo Teórico do Efeito de Substituintes Doadores e Aceptores de Densidade Eletrônica na Síntese da Acetanilida

2018

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Foi realizado um estudo DFT (B3LYP/6-311++G(d,p)) da influência do efeito de substituintes doadores e aceptores de densidade eletrônica na síntese da acetanilida. Os substituintes foram posicionados tanto na molécula de anidrido, quanto na anilina. A análise quântica foi realizada por meio do cálculo de ΔH e ΔG298 da reação. Posteriormente os resultados foram apresentados em aulas experimentais de graduação em química/farmácia e engenharia química para verificação da aprendizagem. Palavras Chave: DFT; Efeito do substituinte; Ensino de química; Acetanilida.A DFT (B3LYP/6-311++G(d,p)) study of the influence of the electron donor or accepting effect of substituents on the acetanilide synthesis was performed. The substituents were positioned both in the anhydride and the anilide reactants. The quantum analysis was performed by the calculation of the reaction ΔH e ΔG298. Additionally, the results were presented in experimental classes of chemistry, farmacy and chemical engeneering undergratuation courses to verify the mode learning.

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Efficient Synthesis of Novel Pyranoquinoline Derivatives from Simple Acetanilide Derivatives: Experimental and Theoretical Study of their Physicochemical Properties using DFT Calculations

Cited by 6 publications

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Theoretical-Experimental Photophysical Investigations of the Solvent Effect on the Properties of Green- and Blue-Light-Emitting Quinoline Derivatives

Theoretical-Experimental Photophysical Investigations of the Solvent Effect on the Properties of Green- and Blue-Light-Emitting Quinoline Derivatives

A copper(ii)–thioamide combination as a robust heterogeneous catalytic system for green synthesis of 1,4-disubstituted-1,2,3-triazoles under click conditions

Estudo Teórico do Efeito de Substituintes Doadores e Aceptores de Densidade Eletrônica na Síntese da Acetanilida

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