2-[4-(2-甲基丙基)苯基]-1-[(1)-1-(噻吩-2-基)亚乙基]丙烷酰肼的晶体结构、 Hirshfeld表面分析和密度泛函理论研究
Crystal structure, Hirshfeld surface analysis and DFT studies of 2-[4-(2-methyl-prop-yl)phen-yl]-'-[(1)-1-(thio-phen-2-yl)ethyl-idene]propane-hydrazide.
作者信息
Jayadevan Sarayu, Sujith K V, Biju A R
机构信息
Department of Chemistry, Sir Syed College, Taliparamba, Kannur, 670 142, India.
Department of Chemistry Kannur University, Swami Anandatheertha Campus Edat PO Payyanur 670 327 Kerala India.
出版信息
Acta Crystallogr E Crystallogr Commun. 2025 Apr 24;81(Pt 5):417-419. doi: 10.1107/S2056989025003329. eCollection 2025 May 1.
In the title compound CHNOS, inter-molecular N-H⋯O hydrogen bonds generate (8) ring motifs, forming dimers with an inter-action energy of -70.5 kJ mol. A short S⋯C inter-action produces another dimer with an inter-action energy of -30.6 kJ mol. The inter-molecular inter-actions were qu-anti-fied using Hirshfeld surface analysis. The two-dimensional fingerprint plots indicate that the major contributions to the crystal packing are from H⋯H (67.9%), C⋯H (13.7%), O⋯H (7.3%) and S⋯H (4.3%) inter-actions.
在标题化合物CHNOS中，分子间N-H⋯O氢键形成了（8）环基序，形成二聚体，相互作用能为-70.5 kJ mol。短程S⋯C相互作用产生另一种二聚体，相互作用能为-30.6 kJ mol。使用 Hirshfeld 表面分析对分子间相互作用进行了量化。二维指纹图谱表明，对晶体堆积的主要贡献来自H⋯H（67.9%）、C⋯H（13.7%）、O⋯H（7.3%）和S⋯H（4.3%）相互作用。
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