SYNTHESIS AND CHARATERIZATIONS OF THE SCHIFF BASE DERIVED FROM 2-HYDROXY-5-NITROBENZALDEHYDE ALONGWITH HIRSHFELD SURFACE ANALYSIS AND COMPUTATIONAL STUDY

被引：29

作者：

Simsek, O. ^{[1
]}

Ashfaq, M. ^{[2
]}

Tahir, M. N. ^{[2
]}

Ozturk, S. ^{[3
]}

Agar, E. ^{[3
]}

机构：

[1] Ondokuz Mayis Univ, Fac Sci, Dept Phys, Atakum, Samsun, Turkiye

[2] Univ Sargodha, Dept Phys, Sargodha, Pakistan

[3] Ondokuz Mayis Univ, Fac Sci, Dept Chem, Atakum, Samsun, Turkiye

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2023年 / 64卷 / 05期

关键词：

Schiff base; single crystal X-ray diffraction; supramolecular assembly; Hirshfeld surface analysis; interaction energy between molecular pairs and energy frameworks; COORDINATION-COMPOUNDS; CRYSTAL-STRUCTURE; ANTIMICROBIAL ACTIVITY; QUANTITATIVE-ANALYSIS; COMPLEXES; CRYSTALEXPLORER; ANTIBACTERIAL;

D O I：

10.1134/S0022476623050128

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The current research work is about the synthesis of the novel Schiff base obtained by the condensation reaction of 2-hydroxy-5-nitrobenzaldehyde with 3-fluoroaniline. The synthesized compound is characterized by IR spectroscopy and single crystal X-rays diffraction (SC-XRD) technique. SC-XRD inferred that C-H center dot center dot center dot O and off-set pi center dot center dot center dot pi stacking interactions are the main features of the supramolecular assembly. Hirshfeld surface analysis is performed to shield more light on the intermolecular interactions. Mechanical strength of the crystal is predicted by the void analysis. Moreover, the interaction energy between molecular pairs and energy frameworks are computed by using B3LYP/6-31G(d,p) electron density model in order to understand the topology of the crystal.

引用

页码：942 / 953

页数：12

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