[HTML][HTML] Modern quantum chemistry with [Open] Molcas
MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of
computational methods from Hartree–Fock and density functional theory to various …
computational methods from Hartree–Fock and density functional theory to various …
Recent advances in computational actinoid chemistry
D Wang, WF van Gunsteren, Z Chai - Chemical Society Reviews, 2012 - pubs.rsc.org
We briefly review advances in computational actinoid (An) chemistry during the past ten
years in regard to two issues: the geometrical and electronic structures, and reactions. The …
years in regard to two issues: the geometrical and electronic structures, and reactions. The …
Linear versus Bent Uranium (II) Metallocenes─ A Local Vibrational Mode Study
Uranium metallocenes have recently attracted attention driven by their use as catalysts in
organometallic synthesis. In addition to bent U (IV) and U (III), an U (II) metallocene [(η5-C5 i …
organometallic synthesis. In addition to bent U (IV) and U (III), an U (II) metallocene [(η5-C5 i …
Metal–ligand multiple bonding in uranium: structure and reactivity
TW Hayton - Dalton Transactions, 2010 - pubs.rsc.org
There is a growing interest in uranium coordination chemistry, particularly as it relates to
metal–ligand multiple bonding, and in the last decade significant progress has been made …
metal–ligand multiple bonding, and in the last decade significant progress has been made …
The U C Double Bond: Synthesis and Study of Uranium Nucleophilic Carbene Complexes
T Cantat, T Arliguie, A Noël, P Thuéry… - Journal of the …, 2009 - ACS Publications
Treatment of U (BH4) 4 with 1 or 3 equiv of Li2 (SCS)· 1.5 Et2O, 1, afforded the actinide
carbene complexes U (μ-SCS) 3 [U (BH4) 3] 2 (4) and U (μ-SCS) 3 [Li (Et2O)] 2 (6) …
carbene complexes U (μ-SCS) 3 [U (BH4) 3] 2 (4) and U (μ-SCS) 3 [Li (Et2O)] 2 (6) …
Synthesis and electronic structure analysis of the actinide allenylidenes,[{(NR 2) 3} An (CCCPh 2)]−(An= U, Th; R= SiMe 3)
GT Kent, X Yu, G Wu, J Autschbach, TW Hayton - Chemical Science, 2021 - pubs.rsc.org
The reaction of [AnCl (NR2) 3](An= U, Th, R= SiMe3) with in situ generated lithium-3, 3-
diphenylcyclopropene results in the formation of [{(NR2) 3} An (CHCCPh2)](An= U, 1; Th, 2) …
diphenylcyclopropene results in the formation of [{(NR2) 3} An (CHCCPh2)](An= U, 1; Th, 2) …
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); …
Uranium (III)-carbon multiple bonding supported by arene δ-bonding in mixed-valence hexauranium nanometre-scale rings
AJ Wooles, DP Mills, F Tuna, EJL McInnes… - Nature …, 2018 - nature.com
Despite the fact that non-aqueous uranium chemistry is over 60 years old, most polarised-
covalent uranium-element multiple bonds involve formal uranium oxidation states IV, V, and …
covalent uranium-element multiple bonds involve formal uranium oxidation states IV, V, and …
Synthesis, Thermochemistry, Bonding, and 13C NMR Chemical Shift Analysis of a Phosphorano-Stabilized Carbene of Thorium
DE Smiles, G Wu, P Hrobárik, TW Hayton - Organometallics, 2017 - ACS Publications
Reaction of the Th (IV) metallacycle [Th (C H2SiMe2 N SiMe3)(NR2) 2](1; R= SiMe3), with
Ph3P CH2 affords the Th (IV) carbene [Th (CHPPh3)(NR2) 3](2) in good yield. In solution …
Ph3P CH2 affords the Th (IV) carbene [Th (CHPPh3)(NR2) 3](2) in good yield. In solution …
Nature of the Arsonium‐Ylide Ph3As=CH2 and a Uranium(IV) Arsonium–Carbene Complex
JA Seed, HR Sharpe, HJ Futcher… - Angewandte Chemie …, 2020 - Wiley Online Library
Abstract Treatment of [Ph3EMe][I] with [Na {N (SiMe3) 2}] affords the ylides [Ph3E= CH2](E=
As, 1As; P, 1P). For 1As this overcomes prior difficulties in the synthesis of this classical …
As, 1As; P, 1P). For 1As this overcomes prior difficulties in the synthesis of this classical …