Article 2023 · 0 citations

Two new Schiff bases of (E)-2,4-di-tert-butyl-6-((4-fluorophenylimino)methyl)phenol (I) and (E)-2,4-di-tert-butyl-6-((3-iodo-4-methylphenylimino)methyl)phenol (II): structural, spectroscopic and quantum chemical calculations

Guzel, Enis, Macit, Mustafa, Erguzeloglu, Ebru, Kalecik, Sedanur, Kelesoglu, Zeynep, Yavuz, Metin

Abstract

In this study, two Schiff bases, (E)-2,4-di-tert-butyl-6-((4-fluorophenylimino)methyl)phenol (I) and (E)-2,4-di-tert-butyl-6-((3-iodo-4-methylphenylimino)methyl)phenol (II) are synthesized and characterized by XRD, FT-IR, UV-Vis and NMR techniques. (I) and (II) compounds display enol-imine form by O-H center dot center dot center dot N intramolecular hydrogen bonds. The title compounds are stabilized by C-H center dot center dot center dot p interactions. The presence of various inter molecular interactions and 2D-fingerprint regions are well supported by the Hirshfeld surface analysis. Also experimental optical energy band and gap studies are discussed. All chemical theoretical computations are calculated by Density Functional Theory (DFT) at B3LYP level by using 3-21G basis set. Chemical activity analyses are showed that compounds have large energy gaps, higher values of hardness and lower values of softness support the title molecules are high kinetic stability. Also, chemical activity properties generate foresight about electrophilic and nucleophilic nature.

Keywords

DFT Hirshfeld surface optical energy band spectroscopic data XRD HIRSHFELD SURFACE X-RAY MOLECULAR-STRUCTURE MEP NBO NPA ELECTROPHILICITY HARDNESS NLO

WoS Categories

Chemistry, Multidisciplinary Crystallography Materials Science, Multidisciplinary

Sustainable Development Goals

Good Health and Well-being

Citation

Journal: MOLECULAR CRYSTALS AND LIQUID CRYSTALS
Year: 2023
Volume: 763
Issue: 1
Pages: 96-113
ISSN: 1542-1406
eISSN: 1563-5287
DOI: 10.1080/15421406.2023.2199185
WoS UID: WOS:000967843300001

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