Molecular and supramolecular properties of nitroaromatic thiosemicarbazones: Synthesis, spectroscopy, X-ray structure elucidation and DFT calculations

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• 作者：L.C. Dias^a ; G.M. de Lima^a ; ^{gmlima@ufmg.br} ; C.B. Pinheiro^b ; M.A.C. Nascimento^c ; R.S. Bitzer^c ; ^{rodrigobitzer@gmail.com}
• 关键词：Nitroaromatic compounds ; Thiosemicarbazones ; X-ray structure analysis ; Hirshfeld surface analysis ; DFT calculations
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：5 March 2017
• 年：2017
• 卷：1131
• 期：Complete
• 页码：79-86
• 全文大小：1586 K
• 卷排序：1131

文摘

6-Nitropiperonal reacts with H2NNHC(S)NHR, R = Me, Et, Ph or H, to afford 1–4. 2 and 3 display hydrogen-bonded 2-D networks along the [111] direction. Electronic and spectroscopic properties of 1–4 were investigated by DFT calculations.