Synthesis, crystal structure, supramolecular assembly inspection via hirshfeld surface analysis and computational investigation of the pyrimethamine-based salts

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dc.authoridSahin, Onur/0000-0003-3765-3235
dc.authoridAshfaq, Muhammad/0000-0001-6663-8777
dc.authoridMunawar, Khurram Shahzad/0000-0001-9055-2519
dc.authoridTahir, Dr. Muhammad Nawaz/0000-0002-6815-9806
dc.contributor.authorTahir, Muhammad Nawaz
dc.contributor.authorMalik, Abida Naseem
dc.contributor.authorAshfaq, Muhammad
dc.contributor.authorMunawar, Khurram Shahzad
dc.contributor.authorRashid, Zahid
dc.contributor.authorImran, Muhammad
dc.date.accessioned2025-03-23T19:39:17Z
dc.date.available2025-03-23T19:39:17Z
dc.date.issued2025
dc.departmentSinop Üniversitesi
dc.description.abstractIn current research work, two salts abbreviated as 5DECA and 2DECA derived from pyrimethamine and aceclofenac are synthesized by using a simple method of reflux in methanol. The crystal structures of salts are investigated by the single-crystal X-ray diffraction (SC-XRD) technique. The supramolecular architecture of both compounds contained N-H & ctdot;O, N-H & ctdot;N, C-H & ctdot;O, off-set it & ctdot;it stacking, and C-O & ctdot;it interactions. The difference in supramolecular architecture is that in 5DECA, O-H & ctdot;O and C-H & ctdot;it interactions are present, whereas in 2DECA, N-H & ctdot;Cl, C-H & ctdot;Cl, and C-Cl & ctdot;it interactions are present. The presence of water molecule in 5DECA is the main reason for the difference between the supramolecular architecture of compounds. The intermolecular interactions in terms of interatomic contacts are probed by Hirshfeld surface analysis (HSA). Void analysis is performed to understand the mechanical response of crystals. Computational studies, conducted at the DFT/ B3LYP//ma-def2-SVP level of theory, confirmed that the supramolecular assemblies in these systems are governed by it-it and N-H & ctdot;O interactions. These calculations also determined several key factors, comprising structural features, molecular electrostatic potential (MEP), the HOMO-LUMO energy gap (Delta E), and Infrared spectroscopic absorption peaks.
dc.description.sponsorshipDeanship of Scientific Research at King Khalid University, Saudi Arabia [RGP-2/381/45]
dc.description.sponsorshipThe authors express their appreciation to the Deanship of Scientific Research at King Khalid University, Saudi Arabia, for this work through a research group program under grant number RGP-2/381/45. Z. Rashid thanks Dr. R. W. A. Havineth and J. L. Aikema (Groningen University, NL) for providing access to local supercomputing facility at Groningen University, The Netherlands.
dc.identifier.doi10.1016/j.molstruc.2024.140767
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85209988551
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2024.140767
dc.identifier.urihttps://hdl.handle.net/11486/6308
dc.identifier.volume1323
dc.identifier.wosWOS:001364807900001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectIonic salts
dc.subjectPyrimethamine
dc.subjectCrystal structure
dc.subjectSupramolecular assembly
dc.subjectDFT
dc.titleSynthesis, crystal structure, supramolecular assembly inspection via hirshfeld surface analysis and computational investigation of the pyrimethamine-based salts
dc.typeArticle

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