Author(s):
1. Riffat Parveen:
Quaid-i-Azam University,Islamabad, Pakistan.
Abstract:
The electronic structure of actinide complexes are interesting to explore due tothe near degeneracies present in the valence orbitals and the ability of both the5f and 6d orbitals to engage in bonding. In present work we have investigatedthe electronic structure of uranium-arene homoleptic complexes. This includes[U(naphthenelide)3]3- and [U(perylenide)3]3-and one heteroleptic complex of[U(anthracenide)3I]2-. Previous research has explored that the f orbitals onuranium and electrons from the arene can contribute in different types of bondingranging from strong, highly covalent bonds to polarized donor-acceptorinteractions between occupied orbitals on the ligand and empty orbitals on themetal. We have used a combined approach of DFT and multiconfigurationalmethods like CASSCF and complete active space second order perturbationtheory (CASPT2), to study these complexes while ensuring that the electronicstructure is properly described.
Page(s):
75-75
DOI:
DOI not available
Published:
Journal: 4th International Conference of Sciences “Revamped Scientific Outlook of 21st Century, 2025” , November 12,2025, Volume: 1, Issue: 1, Year: 2025
Keywords:
Electronic structure
,
complexes
,
Polarized donoracceptor interactions
References:
References are not available for this document.
Citations
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