Article detail · 2021 · article
Synthesis, Crystal Structure, Computational Chemistry Studies and Hirshfeld Surface Analysis of Two Schiff Bases, (E)-2-[(4-Bromo-2-methylphenylimino)methyl]-4-methylphenol and (E)-2-[(4-Bromo-2-methylphenylimino)methyl]-6-methylphenol
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- YÖKSİSYÖKSİS article record
- YÖKSİS venueMolecular Crystals and Liquid Crystals
- Catalog match (ISSN)Molecular Crystals and Liquid Crystals
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Abstract
In this study, two Schiff bases, (E)-2-[(4-bromo-2-methylphenylimino)methyl]-4-methylphenol (I) and (E)-2-[(4-bromo-2-methylphenylimino)methyl]-6-methylphenol (II) are synthesized and characterized by XRD and UV–Vis spectroscopy. The presence of various intermolecular interactions and 2 D-fingerprint regions are well supported by the Hirshfeld surface analysis. Also experimental optical energy band and gap studies are discussed. All theoretical computations (NBO, FMOs, MEP, NP, MP, FF) were calculated by Density Functional Theory (DFT) at B3LYP level by using 6-311 G(d,p) basis set. The interactions between the title molecules and DNA bases were investigated by using the ECT (electrophilicity-based charge transfer) method.
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24 publications in the local catalog that cite this work (OpenAlex reference match; not the full global list).
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