Matches in Ghent University Academic Bibliography for { <https://biblio.ugent.be/publication/01GPAWYA08Q2EASYKXJV4N1E2E> ?p ?o. }
Showing items 1 to 23 of
23
with 100 items per page.
- 01GPAWYA08Q2EASYKXJV4N1E2E classification A1.
- 01GPAWYA08Q2EASYKXJV4N1E2E date "2022".
- 01GPAWYA08Q2EASYKXJV4N1E2E language "eng".
- 01GPAWYA08Q2EASYKXJV4N1E2E type journalArticle.
- 01GPAWYA08Q2EASYKXJV4N1E2E hasPart 01GPAX13DSHGJBRJ36G43ZZGTJ.pdf.
- 01GPAWYA08Q2EASYKXJV4N1E2E hasPart 01H1499PZJPN47EVKEEW89GDFC.pdf.
- 01GPAWYA08Q2EASYKXJV4N1E2E subject "Technology and Engineering".
- 01GPAWYA08Q2EASYKXJV4N1E2E doi "10.1021/acs.inorgchem.2c02358".
- 01GPAWYA08Q2EASYKXJV4N1E2E issn "0020-1669".
- 01GPAWYA08Q2EASYKXJV4N1E2E issn "1520-510X".
- 01GPAWYA08Q2EASYKXJV4N1E2E issue "51".
- 01GPAWYA08Q2EASYKXJV4N1E2E volume "61".
- 01GPAWYA08Q2EASYKXJV4N1E2E abstract "The nucleation process of zeolitic imidazolate frameworks (ZIFs) is, to date, not yet completely understood, making the search for tailored materials very difficult. Recently, it has been shown that, during the formation process, the symmetry of the precursors is reduced by ligand elimination and substitution reactions. The octahedral precursors with simple ligands, such as water, methanol, and/or NO3-, are transformed to five- and finally four-coordinated complexes with imidazole ligands. This reduction of symmetry, caused both by the changing coordination environment and distortions from the perfect symmetry leading to another point group, will have a large influence on the electronic structure and more specifically on the d-orbital splitting. This, in turn, will affect the d-d electronic excitations, which can be followed using UV-vis spectroscopy and which can help to unravel the formation process. In this work, we systematically investigate how the lowering of the number of ligands affects the symmetry and thus the geometry and electronic structure of Co2+ complexes with six, five, and four aqua ligands. Therefore, we first resort to qualitative techniques, such as crystal field theory (CFT) and ligand field theory (LFT), which reveal that the orbital splitting is characteristic for the number of ligands. However, as these techniques are not capable of providing quantitative results without the use of experimental data as input, we perform various computational calculations. Both average of configuration (AOC) and unrestricted density functional theory (UDFT) are thoroughly investigated, and we will determine which technique is the best suited to properly describe the ground state of these systems. To investigate the dependency on the d-orbital occupation, we also investigated V2+, Mn2+, and Ni2+ hexa-aqua-complexes and compared them to the Co systems.".
- 01GPAWYA08Q2EASYKXJV4N1E2E author B7DB4C98-10F6-11E3-9BFC-607B10BDE39D.
- 01GPAWYA08Q2EASYKXJV4N1E2E author F542886E-F0ED-11E1-A9DE-61C894A0A6B4.
- 01GPAWYA08Q2EASYKXJV4N1E2E dateCreated "2023-01-09T09:14:19Z".
- 01GPAWYA08Q2EASYKXJV4N1E2E dateModified "2024-10-29T16:06:31Z".
- 01GPAWYA08Q2EASYKXJV4N1E2E name "Influence of number of ligands and point group on the electronic structure of Co2 aqua-complexes".
- 01GPAWYA08Q2EASYKXJV4N1E2E pagination urn:uuid:ca797d4b-2a4a-493d-aa4f-66b9b37a2e92.
- 01GPAWYA08Q2EASYKXJV4N1E2E sameAs LU-01GPAWYA08Q2EASYKXJV4N1E2E.
- 01GPAWYA08Q2EASYKXJV4N1E2E sourceOrganization urn:uuid:12d8e222-a27f-476f-83ef-92ad25837843.
- 01GPAWYA08Q2EASYKXJV4N1E2E sourceOrganization urn:uuid:6b83058d-311c-4aed-805c-7b3135fd24f9.
- 01GPAWYA08Q2EASYKXJV4N1E2E type A1.