The roles of 4f- and 5f-orbitals in bonding: A magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- RWTH Aachen Univ., Aachen (Germany)
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Univ. at Buffalo, State Univ. of New York, Buffalo, NY (United States)
- RWTH Aachen Univ., Aachen (Germany); Forschungszentrum Julich, Julich (Germany)
The electronic structures of 4f3/5f3Cp"3M and Cp"sub>3M·alkylisocyanide complexes, where Cp" is 1,3-bis-(trimethylsilyl)cyclopentadienyl, are explored with a focus on the splitting of the f-orbitals, which provides information about the strengths of the metal–ligand interactions.
- Research Organization:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Grant/Contract Number:
- AC52-06NA25396; AC02-05CH11231
- OSTI ID:
- 1341858
- Alternate ID(s):
- OSTI ID: 1435061
- Report Number(s):
- LA-UR-15-29482; ICHBD9
- Journal Information:
- Dalton Transactions, Vol. 45, Issue 28; ISSN 1477-9226
- Publisher:
- Royal Society of ChemistryCopyright Statement
- Country of Publication:
- United States
- Language:
- English
Cited by: 39 works
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