Structural, spectroscopic and optical analysis of heterocyclic ligands (N, O) based Mg(II) complexes for advance photonic applications

• Published in: Journal of molecular structure 2022-08, Vol.1262, p.133052, Article 133052
• Main Authors: Bhagwan, Shri, Gupta, Isha, Tanwar, Vijeta, Nishal, Vandna, Saini, Raman Kumar, Singh, Devender
• Format: Article
• Language: English
• Subjects: Band gap; CIE parameters; Emission profile; Optical analysis
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2022.133052

•Magnesium (II) metal chelates with heterocyclic moiety containing N, O donor atoms have been synthesized by conventional reflux method.•Prepared light emissive materials were analyzed in context of their structural, thermal, emission, colorimetric and theoretical approach.•Discrepancy in the temperature altered the position and the intensity of emission profile of metal complexes in solid state.•Electronic band gap computed via the theoretical and experimental approaches shows satisfactory agreement.•Color coordinates and CCT values replicates their pertinency in numerous advanced photonic and display devices. In present communication, light emissive magnesium (II) metal chelates with heterocyclic moiety containing N, O donor atoms have been synthesized by conventional reflux method. Structural, spectroscopic and optical analysis of prepared materials i.e., (pyridine-1-oxide)(8-quinolinato)magnesium(II) [Mg(PNO)(q)] and (2-hydroxypyridine-1-oxide)(8-quinolato)magnesium(II) [Mg(PHNO)(q)] have also been scrutinized through various spectral techniques. Thermal studies of synthesized materials were explored via execution of thermogravimetric (TG) and differential thermal (DT) analysis using thermal analyser at controlled heating rate. Electroanalytic measurements were demonstrated through cyclic voltammetry (CV) using three-electrode system. Optical band gap (Eg) was deduced from absorption spectra of metal complexes using Tauc's method. Photoluminescence (PL) studies were conceded out in both solid and solution phase. Effect of temperature on emission profile of metal complexes was also illustrated. Three-dimensional (3D) molecular structures were geometrically optimized by means of B3LYP scheme comprising 6–31G* (d, p) cartesian-gaussian polarization with aid of theoretical computation (DFT). Moreover, emission profile was exploited to obtain required CIE constrain (CCT and color coordinates) which robustly recommendatory for their use in advance photonic applications and fabrication of light emitting devices. [Display omitted] Highlights