Investigations on the quantum chemical studies and physico-chemical properties of an opto-electronic material 1-Allyl-2-Aminopyridine-1-ium bromide
Autor: | Karthick Subramani, Brahadeeswaran Srinivasan, Satchidhanandham Panchapakesan |
---|---|
Rok vydání: | 2019 |
Předmět: |
Materials science
Hyperpolarizability 02 engineering and technology Dielectric 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Atomic and Molecular Physics and Optics 0104 chemical sciences Electronic Optical and Magnetic Materials Molecular geometry Physical chemistry Molecule Density functional theory Molecular orbital Electrical and Electronic Engineering 0210 nano-technology Basis set Natural bond orbital |
Zdroj: | Optics & Laser Technology. 113:246-260 |
ISSN: | 0030-3992 |
Popis: | In the present work, the dual approach of quantum chemical studies and experimental characterizations of the title compound 1-Allyl-2-Aminopyridine-1-ium bromide (1A2APB) were carried out for the first time. The molecular geometry of 1A2APB was optimized by density functional theory (DFT) using B3LYP/6-311++G (d,p) basis set. The optimized geometric structural parameters were compared with the experimental findings and discussed. The dipole moment (μ) and first hyperpolarizability (β) were calculated to predict the NLO behavior. The frontier molecular orbital (FMO), molecular electrostatic potential (MESP), Mulliken atomic charge and thermodynamic properties were investigated to get a better insight of the molecular properties. Stability of the compound arising from hyper-conjugative interactions, intra-molecule re-hybridization and charge delocalization within the molecule were analyzed using NBO analysis. Further, 1A2APB was synthesized and good quality single crystals were grown by slow evaporation technique. Studies such as microanalysis and powder XRD were performed to ascertain material composition and phase respectively. The various characteristic functional groups were identified through FT-IR spectroscopic analyses. The NLO efficiency was measured to be about greater than 5 times that of standard KDP. Thermal behaviors were explored by the simultaneous TG/DTA-DSC thermograms. The UV–Vis–NIR spectral data and fluorescence spectrum were recorded to explore the optical transmission and emission properties respectively. The dielectric properties were evaluated as a function of frequency at various temperatures. The photoconducting nature was analyzed through photoconductivity measurement. The Vicker’s microhardness test was performed at room temperature from which the mechanical stability was analyzed through the classical Meyer’s relation. |
Databáze: | OpenAIRE |
Externí odkaz: |