Flash Communication: Boron K-edge XAS and TDDFT Studies of Covalent Metal-Ligand Bonding in Ni(C2B9H11)2

Hannah M. Hansen; Palak Garg; Jacob J. Schuely; Mai Yer Yang; Omar K. Farha; Jason M. Keith; Scott R. Daly

doi:10.1021/acs.organomet.5c00121

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Flash Communication: Boron K-edge XAS and TDDFT Studies of Covalent Metal-Ligand Bonding in Ni(C2B9H11)2

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Flash Communication: Boron K-edge XAS and TDDFT Studies of Covalent Metal-Ligand Bonding in Ni(C2B9H11)2

Hannah M. Hansen, Palak Garg, Jacob J. Schuely, Mai Yer Yang, Omar K. Farha, Jason M. Keith and Scott R. Daly

Organometallics, Vol.44(15), pp.1624-1629

08/11/2025

DOI: 10.1021/acs.organomet.5c00121

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Abstract

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(C2B9H11)2 (1) and the Ni-free salt (HNMe3)(C2B9H12) (L1). The XAS spectrum for 1 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 L1 and inner-shell electron energy loss spectroscopy (ISEELS) collected on the same Ni complex.

Physical Sciences

Chemistry

Chemistry, Inorganic & Nuclear

Chemistry, Organic

Science & Technology

Details

Title: Subtitle: Flash Communication: Boron K-edge XAS and TDDFT Studies of Covalent Metal-Ligand Bonding in Ni(C2B9H11)2
Creators: Hannah M. Hansen - Univ Iowa, Dept Chem, Iowa City, IA 52242 USA
Palak Garg - Northwestern University
Jacob J. Schuely - University of Iowa
Mai Yer Yang - Univ Iowa, Dept Chem, Iowa City, IA 52242 USA
Omar K. Farha - Northwestern University
Jason M. Keith - Colgate University
Scott R. Daly - University of Iowa
Resource Type: Journal article
Publication Details: Organometallics, Vol.44(15), pp.1624-1629
DOI: 10.1021/acs.organomet.5c00121
ISSN: 0276-7333
eISSN: 1520-6041
Publisher: Amer Chemical Soc
Number of pages: 6
Grant note: Government of Saskatchewan Canada Foundation for Innovation (CFI); Canada Foundation for Innovation CHE-2247235 / Division of Chemistry; National Science Foundation (NSF); NSF - Directorate for Mathematical & Physical Sciences (MPS) Canadian Institutes of Health Research (CIHR) U.S. Department of Energy (DOE); United States Department of Energy (DOE) DE-SC0022204 / NSF; National Science Foundation (NSF) National Research Council (NRC) University of Saskatchewan Natural Sciences and Engineering Research Council (NSERC); Natural Sciences and Engineering Research Council of Canada (NSERC)
Language: English
Electronic publication date: 06/06/2025
Date published: 08/11/2025
Academic Unit: Chemistry
Record Identifier: 9984832190802771

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