Flash Communication: Boron K-edge XAS and TDDFT Studies of Covalent Metal–Ligand Bonding in Ni(C<sub>2</sub>B<sub>9</sub>H<sub>11</sub>)<sub>2</sub>
Ligand K-edge X-ray absorption spectroscopy (XAS), a technique that can measure variations in covalent metal-ligand bonding, has rarely been used to assess covalency in complexes containing metal-boron bonds. Here we describe ligand K-edge XAS and TDDFT studies of the Ni dicarbollide complex Ni-(C<sub>2</sub>B<sub>9</sub>H<sub>11</sub>)<sub>2</sub> (<b>1</b>) and the Ni-free salt (HNMe<sub>3</sub>)-(C<sub>2</sub>B<sub>9</sub>H<sub>12</sub>) (<b>L1</b>). The XAS spectrum for <b>1</b> reveals a pre-edge feature indicative of covalent Ni-B bonding, which is corroborated by time-dependent density functional theory (TDDFT) calculations and comparative analysis to <b>L1</b> and inner-shell electron energy loss spectroscopy (ISEELS) collected on the same Ni complex.
Authors
- Parveen K. Garg (ORCID: https://orcid.org/0000-0002-6482-2711)
- Omar K. Farha (ORCID: https://orcid.org/0000-0002-9904-9845)
- Hans Christian Bruun Hansen (ORCID: https://orcid.org/0000-0002-8617-2393)
- Scott R. Daly (ORCID: https://orcid.org/0000-0001-6229-0822)
- Jason M. Keith (ORCID: https://orcid.org/0000-0002-5292-397X)
- Ming-Chuan Yang
- Jacob J. Schuely
Institutions
- Northwestern University (US)
- University of Iowa (US)
- Colgate University (US)
- International Institute for Nanotechnology
Publication Details
- Journal
- Organometallics
- Published
- 2025-06-06
- DOI
- https://doi.org/10.1021/acs.organomet.5c00121
- Citations
- 2
- Primary Topic
- Boron Compounds in Chemistry
- Type
- article
- Field-Weighted Citation Impact
- 2.72
Funders
- Division of Chemistry
- Basic Energy Sciences