Experimental and theoretically calculated structural data of different iron(II)-terpyridine complexes – validation of theoretical method
Experimental 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...
| Published in: | Data in Brief |
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| Main Authors: | , , |
| Format: | Article |
| Language: | English |
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Elsevier
2024-06-01
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352340924003925 |
| _version_ | 1850376090074218496 |
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| author | Evangelia Athanasopoulos Marrigje Marianne Conradie Jeanet Conradie |
| author_facet | Evangelia Athanasopoulos Marrigje Marianne Conradie Jeanet Conradie |
| author_sort | Evangelia Athanasopoulos |
| collection | DOAJ |
| container_title | Data in Brief |
| description | Experimental 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. |
| format | Article |
| id | doaj-art-e72dbd84c33542ccab3ec46ce6397c77 |
| institution | Directory of Open Access Journals |
| issn | 2352-3409 |
| language | English |
| publishDate | 2024-06-01 |
| publisher | Elsevier |
| record_format | Article |
| spelling | doaj-art-e72dbd84c33542ccab3ec46ce6397c772025-08-19T22:59:19ZengElsevierData in Brief2352-34092024-06-015411042310.1016/j.dib.2024.110423Experimental and theoretically calculated structural data of different iron(II)-terpyridine complexes – validation of theoretical methodEvangelia Athanasopoulos0Marrigje Marianne Conradie1Jeanet Conradie2Department of Chemistry, University of the Free State, P.O. Box 339, Bloemfontein 9300, South AfricaDepartment of Chemistry, University of the Free State, P.O. Box 339, Bloemfontein 9300, South AfricaCorresponding author:; Department of Chemistry, University of the Free State, P.O. Box 339, Bloemfontein 9300, South AfricaExperimental 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.http://www.sciencedirect.com/science/article/pii/S2352340924003925Bis(terpyridine)iron(II)M06/CEP-121GDFTGeometry |
| spellingShingle | Evangelia Athanasopoulos Marrigje Marianne Conradie Jeanet Conradie Experimental and theoretically calculated structural data of different iron(II)-terpyridine complexes – validation of theoretical method Bis(terpyridine)iron(II) M06/CEP-121G DFT Geometry |
| title | Experimental and theoretically calculated structural data of different iron(II)-terpyridine complexes – validation of theoretical method |
| title_full | Experimental and theoretically calculated structural data of different iron(II)-terpyridine complexes – validation of theoretical method |
| title_fullStr | Experimental and theoretically calculated structural data of different iron(II)-terpyridine complexes – validation of theoretical method |
| title_full_unstemmed | Experimental and theoretically calculated structural data of different iron(II)-terpyridine complexes – validation of theoretical method |
| title_short | Experimental and theoretically calculated structural data of different iron(II)-terpyridine complexes – validation of theoretical method |
| title_sort | experimental and theoretically calculated structural data of different iron ii terpyridine complexes validation of theoretical method |
| topic | Bis(terpyridine)iron(II) M06/CEP-121G DFT Geometry |
| url | http://www.sciencedirect.com/science/article/pii/S2352340924003925 |
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