Structural Investigation and Hirshfeld Surface Analysis of 2-6-Dimethoxy-4-((2-Nitrophenylimin)Methyl)Phenol

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dc.contributor.authorInac, Hasan
dc.date.accessioned2025-01-21T16:44:36Z
dc.date.available2025-01-21T16:44:36Z
dc.date.issued2024
dc.departmentKırıkkale Üniversitesi
dc.description.abstractIntroduction The reaction between 4-hydroxy-3,5-dimethoxyenzaldehyde and 2-ni-troaniline has been discovered, and the final product has been identified such as 2-6-dimethoxy-4-((2-nitrophenylimin)methyl)phenol (C1).Materials and Methods X-ray diffraction examination per-formed on a single crystal provided conclusive evidence regarding the structure. Crystallography reveals that the two molecules A and B that were enclosed within the asymmetric unit are struc-turally distinct from one another. C-HO, N-HO, and O-HO bonding is primarily respon-sible for the crystal packing stability. H-O and off-set stacking interactions also contribute to the crystal packing's overall stability.Results To do further research into the intermolecular interactions, the Hirshfeld surface analysis technique is utilized. It is possible to determine the partiality of the interatomic contacts to create crystal packing interactions by computing the improvement ratio for those contacts. In addition, computational research is carried out with the B3LYP/6-31G(d,p) model to determine the amount of energy that is required for molecular pairs to interact.Conclusion The study concluded the roles those different kinds of interaction energy play in maintaining the stability of the molecular pair.
dc.description.sponsorshipOndokuz Mayimath;s University [PYO.FEN.1906.19.001]
dc.description.sponsorshipThis study was supported by Ondokuz May & imath;s University under project No. PYO.FEN.1906.19.001.
dc.identifier.doi10.2174/0115701794309830240529042210
dc.identifier.issn1570-1794
dc.identifier.issn1875-6271
dc.identifier.urihttps://doi.org/10.2174/0115701794309830240529042210
dc.identifier.urihttps://hdl.handle.net/20.500.12587/25492
dc.identifier.wosWOS:001326907700001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.language.isoen
dc.publisherBentham Science Publ Ltd
dc.relation.ispartofCurrent Organic Synthesis
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241229
dc.subjectSynthesis; single crystal; computational; DFT; hirshfeld surface analysis; supramolecular chemistry
dc.titleStructural Investigation and Hirshfeld Surface Analysis of 2-6-Dimethoxy-4-((2-Nitrophenylimin)Methyl)Phenol
dc.typeArticle

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