Single crystal XRD, Hirshfeld surface analysis and computational approach for exploration of novel xanthene derivative

Basit Öğe Kaydı
dc.authoridAshfaq, Muhammad/0000-0001-6663-8777
dc.authoridAl-Salahi, Rashad/0000-0003-1747-2736
dc.authoridSahin, Onur/0000-0003-3765-3235
dc.authoridKurbanova, Malahat/0000-0001-9857-9505
dc.contributor.authorEl Bakri, Youness
dc.contributor.authorKurbanova, Malahat
dc.contributor.authorAhsin, Atazaz
dc.contributor.authorGurbanova, Fidan
dc.contributor.authorAshfaq, Muhammad
dc.contributor.authorSahin, Onur
dc.contributor.authorTahir, Muhammad Nawaz
dc.date.accessioned2025-03-23T19:39:18Z
dc.date.available2025-03-23T19:39:18Z
dc.date.issued2025
dc.departmentSinop Üniversitesi
dc.description.abstractIn order to study the structure-activity relationship of xanthene compound, hexahydro xanthene derivative was synthesized and characterized by single crystal X-rays diffraction. The molecular geometry was described in terms of dihedral angles between various rings present in structure. The stability of the supramolecular assembly was reinforced by multiple intermolecular interactions, which were inspected comprehensively via Hirshfeld surface analysis. DFT study revealed the excellent electronic properties and reactivity of synthesized compound. FMO is employed to uncover the orbitals energies and charge transfer within compound. The contribution of van der Waals forces is minor, while covalent nature of bonding is evidenced by the quantum theory of atoms in molecules (QTAIM) study. The electron transition from nonbonding orbitals (LP) to antibonding (LP*) are most prominent donor-acceptor interactions with significant stabilization energy. Ab-initio molecular dynamics reveals the kinetic and thermodynamic stability of present compound at room temperature. The excellent nonlinear optical properties and reactivity is revealed by its remarkable hyperpolarizability value.
dc.description.sponsorshipKing Saud University, Riyadh, Saudi Arabia [RSP2024R353]
dc.description.sponsorshipThis research was funded by Researchers Supporting Project No. RSP2024R353, King Saud University, Riyadh, Saudi Arabia.
dc.identifier.doi10.1016/j.molstruc.2024.139896
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85203460015
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2024.139896
dc.identifier.urihttps://hdl.handle.net/11486/6314
dc.identifier.volume1321
dc.identifier.wosWOS:001314031100001
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.subject1-Oxo-hexahydroxanthenes
dc.subjectCrystal structure
dc.subjectSupramolecular assembly
dc.subjectHirshfeld surface analysis
dc.subjectQTAIM
dc.titleSingle crystal XRD, Hirshfeld surface analysis and computational approach for exploration of novel xanthene derivative
dc.typeArticle

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu