Experimental and computational study of electronic, electrochemical and thermal properties of quinoline phosphate
Abstract
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.
- Publication:
-
Journal of Molecular Structure
- Pub Date:
- June 2018
- DOI:
- 10.1016/j.molstruc.2018.02.085
- Bibcode:
- 2018JMoSt1162...71B
- Keywords:
-
- Quinoline phosphate;
- TD-DFT;
- HOMO-LUMO gap;
- NLO;
- Cyclic voltammetry;
- DSC