Journal
DALTON TRANSACTIONS
Volume 47, Issue 36, Pages 12718-12725Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8dt02702a
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Funding
- National Natural Science Foundation of China [21477130, 21471152, 21577144]
- Major Program of National Natural Science Foundation of China [21790373]
- Science Challenge Project [TZ2016004]
- U.S. Department of Energy, Office of Basic Energy Sciences, Heavy Element Chemistry program at LBNL [DE-AC02-05CH11231]
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We have investigated M-C bonds in lanthanide and actinide complexes ML2 (M = Ce, Th, U, Np and Pu; L = C(PPh2 NMes)(2)) using scalar-relativistic theory. The M-C bonds possess typical sigma and pi bonding character, except for the nearly pi-only Th C bonds. The metal valence electrons significantly reside in the valence d and f orbitals for CeL2, UL2, NpL2 and PuL2, while for ThL2 most electron population is in 6d orbitals. The contribution of 6d orbitals to the An-C bonds decreases and that of 5f orbitals increases across the actinide series. OTAIM (quantum theory of atoms in molecules) and NBO (natural bond orbital) analyses confirm that the M-C bonds possess significant covalent character. This work provides insights into the contributions of d and f valence orbitals to M-C bonding. And inclusion of Np and Pu in this evaluation extends understanding to later actinides.
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