Spectroscopic, structural and DFT studies of luminescent Pt(II) and Ag(I) complexes with an asymmetric 2,2?-bipyridine chelating ligand

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dc.authoridSengul, Abdurrahman/0000-0001-6851-4612
dc.authoridAcar-Selcuki (Acar Selcuki), Nursel/0000-0001-9292-0637
dc.authoridYILMAZ, ISMAIL/0000-0002-0139-0122
dc.authoridColes, Simon/0000-0001-8414-9272
dc.authoridPekdemir, Fatih/0000-0001-9819-7929
dc.contributor.authorYilmaz, Ismail
dc.contributor.authorAcar-Selcuki, Nursel
dc.contributor.authorColes, Simon J.
dc.contributor.authorPekdemir, Fatih
dc.contributor.authorSengul, Abdurrahman
dc.date.accessioned2024-09-29T16:00:26Z
dc.date.available2024-09-29T16:00:26Z
dc.date.issued2021
dc.departmentKarabük Üniversitesien_US
dc.description.abstractA new unsymmetrically substituted 2,2'-bipyridine ligand, 5-methyl-5'-carbomethoxy-2,2'-bipyridine (L) was isolated from the dry distillation of the copper(II) complex, mono-aqua-bis(trans-5-methyl-pyridine2-carboxylato- N,O)copper(II). The ligand was fully characterized. The spectroscopic and single-crystal Xray diffraction (SCXRD) studies of the coordination compounds of the ligand with platinum(II) and silver(I); cis-Pt(L)Cl-2 (1) and [Ag(L)(2)]PF6 (2), respectively are reported. In 1, the Pt centre coordinates to tertiary N atoms of the ligand and two chloride ions to form a neutral square-planar coordination sphere, while in 2, the Ag(I) centre is coordinated by two ligands through N atoms to generate a cationic flattened tetrahedron geometry in which two mean planes intersect each other at 50.93 degrees. The pyridine rings are nearly coplanar as revealed by the torsion angle of N2-C7-C6-N1 1.32(5)degrees. In both complexes, L acts as a chelating ligand through pyridyl N atoms. In 1, the molecular units are stacked in a head-to-tail fashion with a Pt center dot center dot center dot Pt separation of 3.5 degrees A. Supramolecular self-assembly of the molecular units by extensive intermolecular contacts through C-H center dot center dot center dot Cl and C-H center dot center dot center dot O between the adjacent units results in an infinite two-dimensional flattened-out herringbone structure in the crystalline state. In 2, the molecular units are interconnected with each other by C-H center dot center dot center dot O contacts between the adjacent units running parallel to each other. Both complexes are fluorescent in solution and have emission maxima in the UV-Vis regions, which is a very important property for optoelectronic applications. DFT (density functional theory) and TD-DFT (time-dependent-DFT) calculations were performed at B3LYP/6-311+G(d,p)/LANL2DZ level to explore structural, electronic, and spectroscopic properties to compare with the experimental results. The molecular orbitals (MOs) were carried out with DFT at the same level. (C) 2020 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipTurkish Scientific and Technical Research Council [TBAG-2450 (104T060)]; Zonguldak Bulent Ecevit University [2007/3-13-02-01]; UK Engineering and Physical Sciences Research Councilen_US
dc.description.sponsorshipThe authors are grateful to the Turkish Scientific and Technical Research Council [TBAG-2450 (104T060)] and also Zonguldak Bulent Ecevit University for grant 2007/3-13-02-01. The authors also wish to acknowledge the UK Engineering and Physical Sciences Research Council for funding the National Crystallography Service. Computer time provided by Fen Cluster (Ege University Faculty of Science) and TUBITAK ULAKBIM TRUBA Resources is gratefully acknowledged.en_US
dc.identifier.doi10.1016/j.molstruc.2020.129271
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85091791248en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2020.129271
dc.identifier.urihttps://hdl.handle.net/20.500.14619/5136
dc.identifier.volume1223en_US
dc.identifier.wosWOS:000587468000096en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofJournal of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectBipyridineen_US
dc.subjectPlatinumen_US
dc.subjectSilveren_US
dc.subjectLuminescenceen_US
dc.subjectX-ray structuresen_US
dc.subjectDFT studiesen_US
dc.titleSpectroscopic, structural and DFT studies of luminescent Pt(II) and Ag(I) complexes with an asymmetric 2,2?-bipyridine chelating liganden_US
dc.typeArticleen_US

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