Synthesis of 2-methyl-5-(5-phenyl substituted-1,3,4 oxadiazole-2-yl) quinazolin-4-one fluorescent brightening agent: Computational and experimental comparison of photophysical structure
| Autor: | Satish V. Patil, Vikas S. Padalkar, Jamatsing D. Rajput, Nagaiyan Sekar, Vikas S. Patil |
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| Rok vydání: | 2019 |
| Předmět: |
010405 organic chemistry
Organic Chemistry Substituent Oxadiazole Electron donor 010402 general chemistry 01 natural sciences Acceptor Polarizable continuum model Molecular electronic transition 0104 chemical sciences Analytical Chemistry Inorganic Chemistry chemistry.chemical_compound chemistry Computational chemistry Quinazoline Density functional theory Physics::Chemical Physics Spectroscopy |
| Zdroj: | Journal of Molecular Structure. 1182:150-157 |
| ISSN: | 0022-2860 |
| Popis: | Report is about the synthesized new range of oxadiazole substituted quinazoline and studied its electronic distribution to attribute fluorescent properties. B3LYP Density Functional Theory (DFT) computational optimization was studied to observe the effect of electron donor and acceptor substituent's on photophysical properties, electronic state and energy level. DFT computational optimization was performed by Polarizable Continuum Model (PCM) of solvation strictly in the gas phase and DMF maintaining C1 symmetry in ground state geometry structure. UV–vis and fluorescence spectroscopic methods help in understanding the relationship between the electron donor and acceptor functional groups on the photophysical properties. Eventually comparing experimental spectral emission and DFT computations were envisage understanding the changes of the electronic transition, energy levels, and electronic orbital distribution in the substituted quinazoline structure. These compounds have good fluorescent brightening properties hence studied and applied as fluorescent brightening agent on polyester fiber. |
| Databáze: | OpenAIRE |
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