Mostrar el registro sencillo del ítem

A 2D open-framework cadmium(II) complex templated by 1,4-bis(3-aminopropyl)piperazine: crystal structure, optical properties, theoretical and biological study

hal.structure.identifierUniversité de Carthage (Tunisie) [UCAR]
dc.contributor.authorOUERGHI, Zeineb
hal.structure.identifierUniversité de Carthage (Tunisie) [UCAR]
dc.contributor.authorDRIDI, Imen
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorGUIONNEAU, Philippe
hal.structure.identifierInstitut des Molécules et Matériaux du Mans [IMMM]
dc.contributor.authorAUGUSTE, S.
hal.structure.identifierUniversité de Carthage (Tunisie) [UCAR]
dc.contributor.authorKEFI, Riadh
dc.date.issued2023
dc.identifier.issn1735-207X
dc.description.abstractEnA new open-framework cadmium(II) complex (C10N4H28)[Cd3Cl10(H2O)]·H2O was synthesized and characterized by single-crystal X-ray diffraction. The examination of the structure shows that its atomic arrangement can be described by a covalent layered structure propagating according to the plan [101], constituted by the repetition of a motive of general formula [Cd6Cl20(H2O)]8−. Organic groups occupy the interlayer space by establishing hydrogen bonds essentially of N–H···Cl nature. The intermolecular interactions were examined using Hirshfeld surfaces by investigating the derived 2D fingerprint plots and enrichment ratios. The IR spectrum of the title compound was analyzed based on literature data. The optical study was investigated by UV–Vis absorption and photoluminescence. In addition to the experimental data, computational investigations such as optimization, simulating the FT-IR spectrum, UV–visible and frontier orbital analysis of the compound were made with the Hartree–Fock method at the SDD basis set. The molecular electrostatic potential was made to evaluate reactive sites for electrophilic and nucleophilic attack for the title compound. The results from the natural bond orbital analysis were analyzed in terms of hybridization of the atoms and the electronic structure of the compound. Thermal analysis showed the decomposition of the compound at 175 °C.
dc.language.isoen
dc.publisherIranian Chemical Society
dc.subject.en2D open framework
dc.subject.enHirshfeld analysis
dc.subject.enIR spectroscopy
dc.subject.enOptical properties
dc.subject.enTheoretical study
dc.subject.enThermal analysis
dc.title.enA 2D open-framework cadmium(II) complex templated by 1,4-bis(3-aminopropyl)piperazine: crystal structure, optical properties, theoretical and biological study
dc.typeArticle de revue
dc.identifier.doi10.1007/s13738-023-02798-7
dc.subject.halChimie/Matériaux
dc.subject.halChimie/Chimie de coordination
dc.subject.halChimie/Cristallographie
bordeaux.journalJournal of the Iranian Chemical Society
bordeaux.page1801-1820
bordeaux.volume20
bordeaux.issue8
bordeaux.peerReviewedoui
hal.identifierhal-04171449
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-04171449v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Journal%20of%20the%20Iranian%20Chemical%20Society&rft.date=2023&rft.volume=20&rft.issue=8&rft.spage=1801-1820&rft.epage=1801-1820&rft.eissn=1735-207X&rft.issn=1735-207X&rft.au=OUERGHI,%20Zeineb&DRIDI,%20Imen&GUIONNEAU,%20Philippe&AUGUSTE,%20S.&KEFI,%20Riadh&rft.genre=article


Archivos en el ítem

ArchivosTamañoFormatoVer

No hay archivos asociados a este ítem.

Este ítem aparece en la(s) siguiente(s) colección(ones)

Mostrar el registro sencillo del ítem