Article detail · 2023
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
Journal
Informa UK LimitedISSN 1542-1406
The ISSN points to another catalog journal; the name is from the YÖKSİS record.
- Year
- 2023
- Type
- article
Data source split
- YÖKSİS YÖKSİS article record
- YÖKSİS venue Informa UK Limited
- Catalog match (ISSN) Molecular Crystals and Liquid Crystals
- OpenAlex OpenAlex enrichment (abstract, citations, topics)
Abstract
English (OpenAlex)
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···N intramolecular hydrogen bonds. The title compounds are stabilized by C—H···π 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 3-21 G 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.
Topics
- Synthesis and biological activity
- Synthesis and Characterization of Heterocyclic Compounds
- Metal complexes synthesis and properties
Primary topic Synthesis and biological activity