Computed Vibrational Spectra and Structure of the Extraterrestrial Meteoritic Iron-Bearing Cyano-Carbonyl Complex [FeII(CN)4(CO)2]2-

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dc.authoridUnsalan, Ozan/0000-0001-5736-7530
dc.authoridReva, Igor/0000-0001-5983-7743
dc.authorscopusid26657744600
dc.authorscopusid58149723200
dc.authorscopusid6701755059
dc.authorwosidUnsalan, Ozan/AAG-4343-2019
dc.authorwosidReva, Igor/B-2866-2008
dc.contributor.authorÜnsalan, Özan
dc.contributor.authorYılmaz, Bergüzar
dc.contributor.authorReva, Igor
dc.date.accessioned2024-08-25T18:51:35Z
dc.date.available2024-08-25T18:51:35Z
dc.date.issued2023
dc.departmentEge Üniversitesien_US
dc.description.abstractHere, we report the first detailed computational characterization of a hexacoordinated iron-cyano-carbonyl (ICC) complex bearing four cyano (CN-) and two carbonyl (CO) ligands, having the general formula [Fe-II(CN)(4)(CO)(2)](2-) that was previously detected in Lewis Cliff 85311 Antarctic carbonaceous chondrite. The computations have been carried out using model chemistries including over ten combinations of four components: (i) density functional theory, (ii) basis set, (iii) dispersion correction, and (iv) dielectric constant, which was studied using the polarizable continuum model (PCM). Among these, the change in the polarity of the medium produced the most dramatic effect on the results of calculations. The complex may exist in two configurations: trans-ICC and cis-ICC. For the isolated complex in vacuum, the trans-ICC isomer is systematically the most stable at all theory levels, whereas the cis-ICC is higher in energy by more than 12 kJ mol(-1). Using water as a polar solvent leads to a considerable stabilization of cis-ICC, so that it becomes slightly lower in energy than trans-ICC (by 1 kJ mol(-1)). The vibrational characterization of the two isomers was carried out both for the ICC in a vacuum and in the PCM. We found that the computed vibrational wavenumbers are similar in both cases (vacuum vs PCM) and for both isomers, except the CO stretching mode (nu CO). The nu CO wavenumbers increase by ca. 20 cm(-1) for trans-ICC, and by 30 cm(-1) for cis-ICC in the polar media (compared to vacuum). These spectral manifestations were correlated with the changes in the bond lengths of the studied complex.en_US
dc.description.sponsorshipEge University Scientific Research Projects Coordination Unit [FYL-2020-22523]; Portuguese Science Foundation (Fundacao para a Ciencia e a Tecnologia, FCT) [UIDB/EQU/00102/2020, UIDP/EQU/00102/2020]en_US
dc.description.sponsorshipThis work was supported by Ege University Scientific Research Projects Coordination Unit. Project Number: FYL-2020-22523. (Part of the M.Sc. thesis project of B.Y.). The Chemical Process Engineering and Forest Products Research Centre (CIEPQPF) is supported by the Portuguese Science Foundation (Fundacao para a Ciencia e a Tecnologia, FCT) through projects UIDB/EQU/00102/2020 and UIDP/ EQU/00102/2020 (National Funds).en_US
dc.identifier.doi10.1021/acsearthspacechem.3c00108
dc.identifier.endpage2005en_US
dc.identifier.issn2472-3452
dc.identifier.issue10en_US
dc.identifier.scopus2-s2.0-85176122046en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage1992en_US
dc.identifier.urihttps://doi.org/10.1021/acsearthspacechem.3c00108
dc.identifier.urihttps://hdl.handle.net/11454/102617
dc.identifier.volume7en_US
dc.identifier.wosWOS:001079415700001en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherAmer Chemical Socen_US
dc.relation.ispartofAcs Earth and Space Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.snmz20240825_Gen_US
dc.subjectiron-cyano-carbonyl complexen_US
dc.subjectDFT computationsen_US
dc.subjectinfrared spectraen_US
dc.subjectRaman spectraen_US
dc.subjectsolvation effectsen_US
dc.subjectanharmonic computationsen_US
dc.subjectMolecular-Orbital Methodsen_US
dc.subjectGaussian-Basis Setsen_US
dc.subjectRaman-Spectraen_US
dc.subjectAb-Initioen_US
dc.subjectGeometry Optimizationen_US
dc.subjectElectronic-Propertiesen_US
dc.subjectDensityen_US
dc.subjectEnergiesen_US
dc.subjectSpinen_US
dc.subjectStabilityen_US
dc.titleComputed Vibrational Spectra and Structure of the Extraterrestrial Meteoritic Iron-Bearing Cyano-Carbonyl Complex [FeII(CN)4(CO)2]2-en_US
dc.typeArticleen_US

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