Experimental and computational study of electronic, electrochemical and thermal properties of quinoline phosphate
| Autor: | Takoua Ben Issa, Houcine Barhoumi, Houcine Ghalla, Chedia Ben Ali Hassine, Latifa Benhamada |
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| Rok vydání: | 2018 |
| Předmět: |
Absorption spectroscopy
Organic Chemistry Quinoline 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Analytical Chemistry Dielectric spectroscopy Inorganic Chemistry chemistry.chemical_compound Differential scanning calorimetry chemistry Physical chemistry Density functional theory Thermal stability Cyclic voltammetry 0210 nano-technology Spectroscopy Basis set |
| Zdroj: | Journal of Molecular Structure. 1162:71-80 |
| ISSN: | 0022-2860 |
| DOI: | 10.1016/j.molstruc.2018.02.085 |
| Popis: | In this work, the electronic behavior, charge transfer, non linear optical (NLO) properties, and thermal stability of the quinoline phosphate (QP) have been investigated. The experimental UV–Vis spectrum has been recorded in the range of 200–800 nm. Additionally, the absorption spectrum was reproduced by time-dependent density functional theory (TD-DFT) method with B3LYP functional and with empirical dispersion corrections D3BJ in combination with the 6–311+G(d,p) basis set. The electronic properties such as HOMO-LUMO energy gap and chemical reactivity have been calculated. The electrochemical characterization of the title compound is investigated using cyclic voltammetry and impedance spectroscopy methods. Finally, the thermal stability of the QP is discussed in term of differential scanning calorimetry (DSC) measurement, which showed that QP compound is thermally stable up to 150 °C. |
| Databáze: | OpenAIRE |
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