化学
席夫碱
密度泛函理论
咪唑
晶体结构
碳-13核磁共振
分子间力
质子核磁共振
吸收光谱法
单晶
计算化学
结晶学
立体化学
分子
有机化学
物理
量子力学
作者
Siham Slassi,Mohammed Aarjane,Khalid Yamni,Amina Amine
标识
DOI:10.1016/j.molstruc.2019.07.071
摘要
A new Schiff base 2 was synthesized by condensation of 2-Hydroxy-5-(p-tolyldiazenyl)benzaldehyde and N(-3-aminopropyl)imidazole, and characterized by IR, 1H NMR, 13C NMR, mass spectroscopy and elemental analysis. Crystal structure of 2 has been determined by X-ray diffraction analysis. The structural parameters and electronic absorption properties of 2 were also studied using Density Functional Theory (DFT), and Time Dependant Density Functional Theory (TD-DFT). Computations were performed at DFT/B3LYP/6-31G(d), DFT/CAMB3LYP/6-31G(d) and DFT/MPW1PW91/6-31G(d) levels of theory. The calculation results of the structural parameters and electronic absorption properties for compound 2 are presented and compared with the X-ray analysis result and UV–visible spectrum. Hirshfeld surface analysis was used to show surface contours and two-dimensional fingerprint plots have been used to analyse intermolecular interactions. The schiff base 2 was assessed for its in vitro antibacterial activities against four pathogenic strains: Staphylococcus aureus, Pseudomonas putida, Klebsiella pneumoniae and Escherichia coli.
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