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The Lanthanide Contraction Is a Variable
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DOI：10.1021/acs.inorgchem.2c00261.png)
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摘要
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Upon examination of the bond distances of the recently reported series of [Ln(SST)3(THF)2] [Ln = lanthanides,SST = tris(trimethylsilyl)siloxide (OSi(SiMe3)3), and THF =tetrahydrofuran] compounds, it was found that over the Ln-series(La through Lu), the Ln-O(THF) bond changed by 0.257 A,whereas the Ln-O(SST) bond varied by 0.164 A. Examination ofall similarly ligated Ln-O(THF) (Ln = La vs Lu) structuresavailable in the Cambridge Structural Database (CSD) revealedthat this previously unreported, increased Ln-contraction ispervasive. Further evaluations showed that this enhanced Ln-contraction also occurs for pyridine (py) in the [Ln(SST)3(py)2]family as well as the average Ln-N(py) (La vs Lu) structuredistances recovered from the CSD. Additional ligands, such as halides (Cl and I) were found to display this enhanced Ln-contraction, while other species (i.e., cyclopentadienide, alkoxide, SST, and dimethyl sulfoxide) yielded anormalLn-contraction(La-LvsLu-L). Gas-phase electronic structure density functional theory calculations were carried out to evaluate the molecularorbital influence on the Ln-contraction between Ln-O(SST) and Ln-O(THF). The calculated [Ln(SST)3(THF)2] structures werefound to demonstrate the same capricious Ln-contraction. Based on these studies, one can say that the variability of the Ln-contraction noted in the [Ln(SST)3(THF)2] experimental data is due to the different bonding types, ion-ion for the Ln-SST bondversus ion-dipole for the Ln-THF bond.
Keyword:
INFRARED PHOTODISSOCIATION SPECTROSCOPY
MOLECULAR-ORBITAL METHODS
HARTREE-FOCK
LA
COMPLEXES
CHEMISTRY
GD
CE
期刊
IF:
4.7
论文数:
4.9W
被引数:
10.5W
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