Synthesis, crystal structure and computational studies of a new Schiff base compound: (E)-4-bromo-2-ethoxy-6-{[(2-methoxyphenyl)-imino]methyl}phenol

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dc.authoridYILDIRIM, ARZU OZEK/0000-0002-2185-7009
dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.contributor.authorYildirim, Arzu Ozek
dc.contributor.authorGulsu, Murat
dc.contributor.authorKastas, Cigdem Albayrak
dc.date.accessioned2025-03-23T19:32:09Z
dc.date.available2025-03-23T19:32:09Z
dc.date.issued2018
dc.departmentSinop Üniversitesi
dc.description.abstractThe title compound, C16H16BrNO3, which shows enol-imine tautomerism, crystallizes in the monoclinic P2(1)/ c space group. All non-H atoms of the molecule are nearly coplanar, with a maximum deviation of 0.274 ( 3) angstrom. In the crystal, molecules are held together by weak C-H center dot center dot center dot O, pi-pi and C-H center dot center dot center dot pi interactions. The E/Z isomerism and enol/keto tautomerism energy barriers of the compound have been calculated by relaxed potential energy surface scan calculations with DFT methods. To observe the changes in the aromatic ring, HOMA aromaticity indexes were calculated during the scan process. Total energy and HOMA change curves were obtained to visualize results of the scan calculations.
dc.description.sponsorshipGiresun University [FEN-BAP-A-250414-75]
dc.description.sponsorshipFunding for this research was provided by: Giresun University (FEN-BAP-A-250414-75).
dc.identifier.doi10.1107/S2056989018002062
dc.identifier.endpage+
dc.identifier.issn2056-9890
dc.identifier.pmid29765714
dc.identifier.scopus2-s2.0-85043270923
dc.identifier.scopusqualityN/A
dc.identifier.startpage319
dc.identifier.urihttps://doi.org/10.1107/S2056989018002062
dc.identifier.urihttps://hdl.handle.net/11486/5431
dc.identifier.volume74
dc.identifier.wosWOS:000426268200011
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherInt Union Crystallography
dc.relation.ispartofActa Crystallographica Section E-Crystallographic Communications
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20250323
dc.subjectSchiff bas
dc.subjectcrystal structure
dc.subjectDFT
dc.subject5-bromo-3-ethoxy-2-hydroxybenzaldehyde
dc.subject2-methoxyaniline
dc.titleSynthesis, crystal structure and computational studies of a new Schiff base compound: (E)-4-bromo-2-ethoxy-6-{[(2-methoxyphenyl)-imino]methyl}phenol
dc.typeArticle

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