A green and efficient synthesis of isoxazol-5(4H)-one derivatives in water and a DFT study
| العنوان: | A green and efficient synthesis of isoxazol-5(4H)-one derivatives in water and a DFT study |
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| المؤلفون: | Seied Ali Pourmousavi, Hamid Reza Fattahi, Ayoub Kanaani, Fatemeh Ghorbani, Davood Ajloo |
| المصدر: | Journal of the Iranian Chemical Society. 15:455-469 |
| بيانات النشر: | Springer Science and Business Media LLC, 2017. |
| سنة النشر: | 2017 |
| مصطلحات موضوعية: | Antimony trichloride, Thermogravimetric analysis, 010405 organic chemistry, General Chemistry, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, chemistry.chemical_compound, chemistry, Computational chemistry, Ethyl acetoacetate, Proton NMR, Molecule, Molecular orbital, Thermal stability, Density functional theory |
| الوصف: | A series of 4-arylmethylene-3-methylisoxazol-5(4H)-one derivatives are obtained via treating ethyl acetoacetate, hydroxylamine hydrochloride and variety of aromatic aldehyde compounds in the presence of antimony trichloride as an efficient catalyst in aqueous media. Mild conditions, safe, short reaction times, commercially available catalyst, environmentally friendly, no uses of organic solvent and high yields are remarkable advantages to this process. (Z)-4-(3-hydroxybenzylidene)-3-methylisoxazol-5(4H)-one, (HBIM), is characterized by theoretical (density functional theory) and experimental (IR, 1H NMR, CV and UV). The structural parameters, vibrational frequencies, molecular electrostatic potential, frontier molecular orbital analysis (HOMO–LUMO), thermodynamic properties and nonlinear optical properties are found and discussed. UV–Vis spectra are recorded in two organic solvents. Thermal stability of HBIM is studied by thermogravimetric analysis. The molecule orbital contributions are studied using the total and partial density of states (TDOS and PDOS). |
| تدمد: | 1735-2428 1735-207X |
| DOI: | 10.1007/s13738-017-1246-2 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::39dc81e33aad110429f761a3ad032796 https://doi.org/10.1007/s13738-017-1246-2 |
| Rights: | CLOSED |
| رقم الانضمام: | edsair.doi...........39dc81e33aad110429f761a3ad032796 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 17352428 1735207X |
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| DOI: | 10.1007/s13738-017-1246-2 |