Does covalency really increase across the 5f series? A comparison of molecular orbital, natural population, spin and electron density analyses of AnCp 3 (An= Th–Cm …
I Kirker, N Kaltsoyannis - Dalton Transactions, 2011 - pubs.rsc.org
The title compounds are studied with scalar relativistic, gradient-corrected (PBE) and hybrid
(PBE0) density functional theory. The metal–Cp centroid distances shorten from ThCp3 to …
(PBE0) density functional theory. The metal–Cp centroid distances shorten from ThCp3 to …
Covalency in AnCp4 (An= Th–Cm): A comparison of molecular orbital, natural population and atoms-in-molecules analyses
MJ Tassell, N Kaltsoyannis - Dalton Transactions, 2010 - pubs.rsc.org
The geometric and electronic structures of the title compounds are calculated with scalar
relativistic, gradient-corrected density functional theory. The most stable geometry of ThCp4 …
relativistic, gradient-corrected density functional theory. The most stable geometry of ThCp4 …
A Comparison of 4f vs 5f Metal−Metal Bonds in (CpSiMe3)3M−ECp* (M = Nd, U; E = Al, Ga; Cp* = C5Me5): Synthesis, Thermodynamics, Magnetism, and …
SG Minasian, JL Krinsky, JD Rinehart… - Journal of the …, 2009 - ACS Publications
Reaction of (CpSiMe3) 3U or (CpSiMe3) 3Nd with (Cp* Al) 4 or Cp* Ga (Cp*= C5Me5)
afforded the isostructural complexes (CpSiMe3) 3M− ECp*(M= U, E= Al (1); M= U, E= Ga (2); …
afforded the isostructural complexes (CpSiMe3) 3M− ECp*(M= U, E= Al (1); M= U, E= Ga (2); …
[HTML][HTML] Evaluating the electronic structure of formal Ln II ions in Ln II (C 5 H 4 SiMe 3) 3 1− using XANES spectroscopy and DFT calculations
The isolation of [K (2.2. 2-cryptand)][Ln (C5H4SiMe3) 3], formally containing LnII, for all
lanthanides (excluding Pm) was surprising given that+ 2 oxidation states are typically …
lanthanides (excluding Pm) was surprising given that+ 2 oxidation states are typically …
Lanthanide(III) and Actinide(III) Complexes [M(BH4)2(THF)5][BPh4] and [M(BH4)2(18-crown-6)][BPh4] (M = Nd, Ce, U): Synthesis, Crystal Structure, and …
T Arliguie, L Belkhiri, SE Bouaoud, P Thuéry… - Inorganic …, 2009 - ACS Publications
Treatment of [M (BH4) 3 (THF) 3] with NEt3HBPh4 in THF afforded the cationic complexes [M
(BH4) 2 (THF) 5][BPh4][M= U (1), Nd (2), Ce (3)] which were transformed into [M (BH4) 2 (18 …
(BH4) 2 (THF) 5][BPh4][M= U (1), Nd (2), Ce (3)] which were transformed into [M (BH4) 2 (18 …
Covalent Lanthanide Chemistry Near the Limit of Weak Bonding: Observation of (CpSiMe3) 3Ce− ECp* and a Comprehensive Density Functional Theory Analysis of …
JL Krinsky, SG Minasian, J Arnold - Inorganic Chemistry, 2011 - ACS Publications
Experimental evidence for the existence of two new lanthanide-metalloligand adducts
(CpSiMe3) 3Ce− ECp*(E= Al, Ga) is presented. Paramagnetic 1H NMR titration experiments …
(CpSiMe3) 3Ce− ECp*(E= Al, Ga) is presented. Paramagnetic 1H NMR titration experiments …
Density functional theory investigation of the redox properties of tricyclopentadienyl-and phospholyluranium (IV) chloride complexes
A Elkechai, Y Mani, A Boucekkine… - Inorganic …, 2012 - ACS Publications
The redox behavior of tricyclopentadienyl-and phospholyluranium (IV) chloride complexes
L3UCl with L= C5H5 (Cp), C5H4Me (MeCp), C5H4SiMe3 (TMSCp), C5H4tBu (tBuCp) …
L3UCl with L= C5H5 (Cp), C5H4Me (MeCp), C5H4SiMe3 (TMSCp), C5H4tBu (tBuCp) …
[HTML][HTML] Competing Metal–Ligand Interactions in Tris (cyclopentadienyl)-cyclohexylisonitrile Complexes of Trivalent Actinides and Lanthanides
A Kovács, C Apostolidis, O Walter - Molecules, 2022 - mdpi.com
The structure and bonding properties of 16 complexes formed by trivalent f elements (M= U,
Np, Pu and lanthanides except for Pm and Pr) with cyclopentadienyl (Cp) and …
Np, Pu and lanthanides except for Pm and Pr) with cyclopentadienyl (Cp) and …
Density Functional Theory Investigations of the Homoleptic Tris(dithiolene) Complexes [M(dddt)3]−q (q = 3, 2 ; M = Nd3+ and U3+/4+) Related to Lanthanide(III) …
S Meskaldji, L Belkhiri, T Arliguie, M Fourmigué… - Inorganic …, 2010 - ACS Publications
The structures of the homoleptic lanthanide and actinide tris (dithiolene) complexes [M
(dddt) 3] q−(q= 3, M= Nd3+ and q= 3 or 2, M= U3+/4+) have been investigated using …
(dddt) 3] q−(q= 3, M= Nd3+ and q= 3 or 2, M= U3+/4+) have been investigated using …
Computational Investigation of the Bonding in [(η5–Cp′)3(η1–Cp′)M]1– (M = Pu, U, Ce)
C Celis-Barros, T Albrecht-Schonzart… - Organometallics, 2021 - ACS Publications
Despite the similar ionic radii for Ce3+, U3+, and Pu3+,[(η5–Cp′) 3 (η1–Cp′) Ce] 1–
(Cp′= C5H4SiMe3, 1-Ce) displays a significantly longer η1–Cp′ distance in the solid …
(Cp′= C5H4SiMe3, 1-Ce) displays a significantly longer η1–Cp′ distance in the solid …