Journal Title
Title of Journal: Res Chem Intermed
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Abbravation: Research on Chemical Intermediates
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Publisher
Springer Netherlands
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Authors: Hamzeh Kiyani Ayub Kanaani Davood Ajloo Fatemeh Ghorbani Mohammad Vakili
Publish Date: 2014/11/02
Volume: 41, Issue: 10, Pages: 7739-7773
Abstract
A threecomponent NBSpromoted synthesis of αβunsaturated isoxazol54Hones by reaction of aromatic aryl or heteroaryl aldehydes hydroxylamine hydrochloride and 13dicarbonyl compounds ethyl acetoacetate or ethyl 4chloroacetoacetate under mild reaction conditions at room temperature is described This simple efficient and clean reaction is an expeditious means of obtaining the corresponding isoxazol54Hone derivatives in good to high yields Geometrical properties and vibrational wavenumbers of 3methyl4thiophen2ylmethyleneisoxazol54Hone MTISO were predicted by use of density functional theory DFT by use of the B3LYP level with the 6311++Gdp and 6311++G2dp basis sets Results indicate that the B3LYP method enables satisfactory prediction of vibrational frequencies and structural data The absorption spectra of MTISO in solvents of different polarity were studied at room temperature The UV–visible spectrum of the compound was recorded and such electronic properties as the energies of the highest occupied molecular orbital HOMO and the lowest unoccupied molecular orbital LUMO were determined by the timedependent DFT TDDFT approach The stability of the molecule arising from hyperconjugative interaction and charge delocalization was studied by NBO analysis A molecular electrostatic potential map MEP of the compound was also studied to predict reactive sites Reactivity descriptors Fukui functions and electrophilic sites were found and are discussed The thermal stability of MTISO was studied by thermogravimetric analysis TGA
Keywords:
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