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

Şimşek O., Ashfaq M., Tahir M., Öztürk S., Ağar E.

JOURNAL OF STRUCTURAL CHEMISTRY, vol.64, no.5, pp.942-953, 2023 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 64 Issue: 5
  • Publication Date: 2023
  • Doi Number: 10.1134/s0022476623050128
  • Journal Name: JOURNAL OF STRUCTURAL CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Page Numbers: pp.942-953
  • Keywords: Hirshfeld surface analysis, interaction energy between molecular pairs and energy frameworks, Schiff base, single crystal X-ray diffraction, supramolecular assembly
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

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.