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

Journal Article · · Organometallics
 [1];  [2];  [1];  [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [1]
  1. Univ. of Iowa, Iowa City, IA (United States)
  2. Northwestern Univ., Evanston, IL (United States)
  3. Colgate University, Hamilton, NY (United States)
+ Show Author Affiliations

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.

Research Organization:
Northwestern Univ., Evanston, IL (United States)
Sponsoring Organization:
National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0022204
OSTI ID:
2583323
Journal Information:
Organometallics, Journal Name: Organometallics Journal Issue: 15 Vol. 44; ISSN 0276-7333; ISSN 1520-6041
Publisher:
American Chemical Society (ACS)Copyright Statement
Country of Publication:
United States
Language:
English

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