新型N′-(二(吡啶-2-基)亚甲基DFT)苯并肼的XRD/ hsa相互作用、Hirshfeld分析、HOMO/LUMO和MEP

IF 2.4 Q3 CHEMISTRY, MULTIDISCIPLINARY Moroccan Journal of Chemistry Pub Date : 2021-02-14 DOI:10.48317/IMIST.PRSM/MORJCHEM-V9I1.24349
I. Warad
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引用次数: 1

摘要

通过苯甲酰肼与二(吡啶-2-基)甲酮在乙醇溶液中的缩合反应,在回流条件下,以高产率制备了一种新的官能化Schiff碱N’-(二(吡啶2-基)亚甲基)苯甲酰亚胺Schiff碱(HZSB)。通过XRD、DFT对制备的HZSB进行了表征,并通过Hirshfeld表面分析(HSA)进行了计算。测得的XRD结构参数(如角长度和键)与其DFT计算的相关性相匹配。
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XRD/HSA-interactions, Hirshfeld analysis, HOMO/LUMO and MEP of new N'-(di(pyridin-2-yl)methylene DFT)benzohydrazide
A new functionalized Schiff base N'-(di(pyridin-2-yl)methylene)benzohydrazide Schiff base (HZSB) was prepared in a high yield via condensation of benzohydrazide with di(pyridin-2-yl)methanone in ethanol solution under reflux condition. The prepared HZSB was characterized by XRD, DFT and computed via Hirshfeld surface analysis (HSA). The measured XRD structural parameters like angles lengths and bonds were matching with their DFT computed relatives.
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来源期刊
Moroccan Journal of Chemistry
Moroccan Journal of Chemistry CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
3.40
自引率
9.10%
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0
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