First crystalline salt of 1,1-bis-(carboxymethylthio)-1-phenylethane: synthesis, crystal structure, Hirshfeld surface analysis, and computational study

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dc.contributor.authorOsmanova, Sabiya
dc.contributor.authorKurbanova, Malahat
dc.contributor.authorAmbreen, Jaweria
dc.contributor.authorAshfaq, Muhammad
dc.contributor.authorTahir, Muhammad Nawaz
dc.contributor.authorSahin, Onur
dc.contributor.authorShah, Khizar Hussain
dc.date.accessioned2026-04-25T14:20:08Z
dc.date.available2026-04-25T14:20:08Z
dc.date.issued2026
dc.departmentSinop Üniversitesi
dc.description.abstractThe reaction of 1,1-bis-(carboxymethylthio)-1-phenylethane with piperidine was conducted in an acetone solution at a molar ratio of the initial components of 1:2. As a result, a new compound was obtained: piperidinium-1,1-bis-(carboxymethylthio)-1-phenylethane, characterized by FT-IR. The crystal structure of the synthesized compound is structurally elucidated via single crystal XRD technique, indicating that a H-atom is transferred from half of the piperidinium-1,1-bis-(carboxymethylthio)-1-phenylethane part to the piperidine ring and the structure is a salt in nature. N-H & ctdot;O and C-H & ctdot;O bondings contribute to the stability and enforcement of crystal packing; further assessment is supported via Hirshfeld surface analysis, considering interatomic contacts. We employed density functional theory (DFT)-based computations along with molecular dynamics (MD) simulations in a systematic manner, aiming for the investigation of the stabilizing interactions and electronic characteristics of the molecular ionic compound. The structural framework is notably stabilized by dual N-H & centerdot;& centerdot;& centerdot;O hydrogen bonding, originating from piperidine rings positioned on either side of the central fragment. Electronic structure analysis revealed intermolecular charge transfer characteristics through HOMO-LUMO orbital distributions, complemented by TD-DFT studies of excited state behavior. Furthermore, ab initio MD simulations at 300 K conclusively demonstrated the ionic compound's robust kinetic and dynamic stability.
dc.description.sponsorshipOngoing Research Funding [ORF-2026-353]; King Saud University
dc.description.sponsorshipThe authors extend their appreciation to the Ongoing Research Funding program (ORF-2026-353), King Saud University, Riyadh, Saudi Arabia, for funding this research.
dc.identifier.doi10.1080/17415993.2026.2635450
dc.identifier.issn1741-5993
dc.identifier.issn1741-6000
dc.identifier.orcid0000-0002-8584-9374
dc.identifier.scopus2-s2.0-105031577974
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1080/17415993.2026.2635450
dc.identifier.urihttps://hdl.handle.net/11486/8392
dc.identifier.wosWOS:001702808200001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofJournal of Sulfur Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20260420
dc.subjectPiperidinium-1,1-bis-(carboxymethylthio)-1-phenylethane
dc.subjectcrystal structure
dc.subjectHirshfeld surface analysis
dc.subjectDFT study
dc.titleFirst crystalline salt of 1,1-bis-(carboxymethylthio)-1-phenylethane: synthesis, crystal structure, Hirshfeld surface analysis, and computational study
dc.typeArticle

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