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Synthesis of N-(Anthracen-9-ylmethyl)-N-methyl-2-(phenylsulfonyl)ethanamine via Microwave Green Synthesis Method: X-ray Characterization, DFT and Hirshfeld Analysis
Crystals ( IF 2.4 ) Pub Date : 2020-07-26 , DOI: 10.3390/cryst10080643
Mohyeddine Al-Qubati , Hazem A. Ghabbour , Saied M. Soliman , Abdullah Mohammed Al-Majid , Assem Barakat , Mujeeb A. Sultan

N-(Anthracen-9-ylmethyl)-N-methyl-2-(phenylsulfonyl)ethanamine 3 has been synthesized via the aza-Michael addition approach by reaction of the corresponding amine with the vinyl sulfone derivative under microwave conditions. The structure of the aza-Michael product 3 is elucidated by X-ray crystallography. The study of molecular packing by employing the Hirshfeld analysis indicates that the percentages of O…H, C…H and H…H contacts are 16.8%, 34.1% and 48.6%, respectively, where the O...H hydrogen bonds have the characteristics of short and strong contacts while the C...H contacts are considered weak. Density functional theory (DFT) investigations show that the aza-Michael product 3 is polar with a net dipole moment of 5.2315 debye.

中文翻译:

微波绿合成法合成N-(蒽-9-基甲基)-N-甲基-2-(苯磺酰基)乙胺:X射线表征,DFT和Hirshfeld分析

通过氮杂-迈克尔加成法,通过使相应的胺与乙烯基砜衍生物在微波条件下反应,合成了N-(蒽-9-甲基)-N-甲基-2-(苯磺酰基)乙胺3。通过X射线晶体学阐明了氮杂-迈克尔产物3的结构。通过Hirshfeld分析对分子堆积进行的研究表明,O…H,C…H和H…H接触的百分比分别为16.8%,34.1%和48.6%,其中O ... H氢键具有C ... H触点被认为是弱触点时,短触点和强触点的特性。密度泛函理论(DFT)研究表明,氮杂-迈克尔产品3 是极性的,净偶极矩为5.2315德拜。
更新日期:2020-07-26
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