Experimental and theoretically calculated structural data of different iron(II)-terpyridine complexes – validation of theoretical method

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dc.contributor.authorAthanasopoulos, Evangelia
dc.contributor.authorConradie, Marrigje Marianne
dc.contributor.authorConradie, Jeanet
dc.date.accessioned2024-05-15T05:07:46Z
dc.date.available2024-05-15T05:07:46Z
dc.date.issued2024
dc.description.abstractExperimental structural data for bis(terpyridine)iron(II) and a series of related iron(II) complexes, featuring either substituted terpyridine or tris-azinyl analogues of terpyridine, are presented and analyzed in terms of the Mean Absolute Deviation (MAD) from the average experimental data for each specific complex. The experimental structural data are then juxtaposed with density functional theory (DFT) calculated data obtained using various combinations of DFT functionals and basis sets, with and without the inclusion of Grimme D3 empirical dispersion correction. These diverse computational approaches yield optimized geometries that are subsequently compared against the available experimental structural data to assess their accuracy. The aim is to identify a reliable DFT method for determining the geometries of bis(terpyridine)iron(II) and its related complexes.
dc.description.versionPublisher's version
dc.identifier.citationAthanasopoulos, E., Conradie, M. M., & Conradie, J. (2024). Experimental and theoretically calculated structural data of different iron (II)-terpyridine complexes–validation of theoretical method. Data in Brief, 54(2024) 110423. https://doi.org/10.1016/j.dib.2024.110423
dc.identifier.issn2352-3409 (online)
dc.identifier.urihttps://doi.org/10.1016/j.dib.2024.110423
dc.identifier.urihttp://hdl.handle.net/11660/12505
dc.language.isoen
dc.publisherElsevier
dc.rights.holderAuthor(s)
dc.rights.licensehttps://creativecommons.org/licenses/by/4.0/
dc.subjectExperimental and theoretically calculated structural data
dc.subjectM06/CEP-121G
dc.subjectDFT
dc.subjectGeometry
dc.titleExperimental and theoretically calculated structural data of different iron(II)-terpyridine complexes – validation of theoretical method
dc.typeArticle
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