TY - JOUR
T1 - Quantum chemical calculations predict the diphenyl diuranium compound [PhUUPh] to have a stable 1Ag ground state
AU - La Macchia, Giovanni
AU - Brynda, Marcin
AU - Gagliardi, Laura
PY - 2006/9/18
Y1 - 2006/9/18
N2 - (Figure Presented) Nice to see U2! The [PhUUPh] molecule (see picture; U pink, C gray, H white) has been studied by multiconfigurational quantum chemical methods. It was found that a quintuple bond is formed between the two uranium atoms with a U-U bond length of 2.29 Å. The phenyl ligand was used to mimic a bulky terphenyl ligand, which could be a promising candidate for the stabilization of multiply bonded uranium compounds.
AB - (Figure Presented) Nice to see U2! The [PhUUPh] molecule (see picture; U pink, C gray, H white) has been studied by multiconfigurational quantum chemical methods. It was found that a quintuple bond is formed between the two uranium atoms with a U-U bond length of 2.29 Å. The phenyl ligand was used to mimic a bulky terphenyl ligand, which could be a promising candidate for the stabilization of multiply bonded uranium compounds.
KW - Density functional calculations
KW - Metal-metal interactions
KW - Multiple bonds
KW - Structure elucidation
KW - Uranium
UR - http://www.scopus.com/inward/record.url?scp=33749077151&partnerID=8YFLogxK
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U2 - 10.1002/anie.200602280
DO - 10.1002/anie.200602280
M3 - Article
C2 - 16906620
AN - SCOPUS:33749077151
SN - 1433-7851
VL - 45
SP - 6210
EP - 6213
JO - Angewandte Chemie - International Edition
JF - Angewandte Chemie - International Edition
IS - 37
ER -