کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1407673 | 1501695 | 2016 | 11 صفحه PDF | دانلود رایگان |
• Microwave-assisted green synthesis of steroidal oxime.
• High yield and shorter time taken.
• Structure determination by X-ray single crystal structure.
• In UV visible n π∗ & π π∗ transitions were observed.
Steroidal oxime (3β-acetoxy-5α-cholestan- 6-one oxime) has been synthesized using microwave-induced reaction in 3.5 min using saturated steroidal ketone and aqueous hydroxylamine hydrochloride in ethanol. The structure of the compound was elucidated by UV, IR, 1H NMR and X-ray single crystal structure. The computational quantum chemical studies like, IR, UV analysis were performed by density functional theory (DFT) at Becke-3-Lee-Yang-Parr(B3LYP) exchange-correlation functional in combination with 6-31++G(d,p) basis sets. The harmonic vibrational frequencies, the optimized geometric parameters have been interpreted and compared with experimental values. Theoretical wavelength at 214.88 cm−1 correspond to the experimental value 214.0 cm−1. The nature of this transition is n → π*. The theoretical results are in good agreement with experiment results.
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Journal: Journal of Molecular Structure - Volume 1122, 15 October 2016, Pages 100–110