The roles of 4f- and 5f-orbitals in bonding: A magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study

Lukens, Wayne W.; Speldrich, Manfred; Yang, Ping; Duignan, T. J.; Autschbach, J.; Kogerler, P.

doi:10.1039/C6DT00634E

Title: The roles of 4f- and 5f-orbitals in bonding: A magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study

Abstract

The electronic structures of 4f³/5f³Cp"₃M and Cp"sub>3M·alkylisocyanide complexes, where Cp" is 1,3-bis-(trimethylsilyl)cyclopentadienyl, are explored with a focus on the splitting of the f-orbitals, which provides information about the strengths of the metal–ligand interactions.

Authors:

Lukens, Wayne W. ^[1]; Speldrich, Manfred ^[2];

^[3]; Duignan, T. J. ^[4]; Autschbach, J. ^[4]; Kogerler, P. ^[5]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
RWTH Aachen Univ., Aachen (Germany)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Univ. at Buffalo, State Univ. of New York, Buffalo, NY (United States)
RWTH Aachen Univ., Aachen (Germany); Forschungszentrum Julich, Julich (Germany)

Publication Date:: Tue May 31 00:00:00 EDT 2016

Research Org.:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1341858

Alternate Identifier(s):: OSTI ID: 1435061

Report Number(s):: LA-UR-15-29482
Journal ID: ISSN 1477-9226; ICHBD9

Grant/Contract Number:: AC52-06NA25396; AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Dalton Transactions

Additional Journal Information:: Journal Volume: 45; Journal Issue: 28; Journal ID: ISSN 1477-9226

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Lukens, Wayne W., Speldrich, Manfred, Yang, Ping, Duignan, T. J., Autschbach, J., and Kogerler, P. The roles of 4f- and 5f-orbitals in bonding: A magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study.  United States: N. p., 2016. 
Web.  doi:10.1039/C6DT00634E.

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                    Lukens, Wayne W., Speldrich, Manfred, Yang, Ping, Duignan, T. J., Autschbach, J., & Kogerler, P. The roles of 4f- and 5f-orbitals in bonding: A magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study.  United States.  https://doi.org/10.1039/C6DT00634E

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                    Lukens, Wayne W., Speldrich, Manfred, Yang, Ping, Duignan, T. J., Autschbach, J., and Kogerler, P. Tue .  
"The roles of 4f- and 5f-orbitals in bonding: A magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study".  United States.  https://doi.org/10.1039/C6DT00634E.  https://www.osti.gov/servlets/purl/1341858.

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@article{osti_1341858,

  title        = {The roles of 4f- and 5f-orbitals in bonding: A magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study},

  author       = {Lukens, Wayne W. and Speldrich, Manfred and Yang, Ping and Duignan, T. J. and Autschbach, J. and Kogerler, P.},

  abstractNote = {The electronic structures of 4f3/5f3Cp"3M and Cp"sub>3M·alkylisocyanide complexes, where Cp" is 1,3-bis-(trimethylsilyl)cyclopentadienyl, are explored with a focus on the splitting of the f-orbitals, which provides information about the strengths of the metal–ligand interactions.},

  doi          = {10.1039/C6DT00634E},

  journal      = {Dalton Transactions},

  number       = 28,

  volume       = 45,

  place        = {United States},

  year         = {Tue May 31 00:00:00 EDT 2016},

  month        = {Tue May 31 00:00:00 EDT 2016}

}

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Figures / Tables:

Table 1: CN stretching frequencies (in cm⁻¹) of Cp’’₃M(CN–R) complexes

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Involvement of 5f-orbitals in the bonding and reactivity of organoactinide compounds: thorium(IV) and uranium(IV) bis (hydrazonato) complexes

Journal Article Cantat, Thibault ; Graves, Christopher R ; Morris, David E ; ... - Journal of the American Chemical Society

Migratory insertion of diphenyldiazomethane into both metal-carbon bonds of the bis(alkyl) and bis(aryl) complexes (C5Me5)2AnR2 yields the first f-element bis(hydrazonato) complexes (C5Me5)2An[2-(N,N')-R-N-NCPh2]2 [An = Th, R = CH3 (18), PhCH2 (15), Ph (16); An = U, R = CH3 (17), PhCH2 (14)], which have been characterized by a combination of spectroscopy, electrochemistry, and X-ray crystallography. The two hydrazonato ligands adopt an 2-coordination mode leading to 20-electron (for Th) and 22-electron (for U) complexes that have no transition-metal analogues. In fact, reaction of (C5H5)2Zr(CH3)2 or (C5Me5)2Hf(CH3)2 with diphenyldiazomethane is limited to the formation of the corresponding mono(hydrazonato) complex (C5R5)2M[2-(N,N')-CH3-N-NCPh2](CH3) (M =more »« less
https://doi.org/10.1021/ja8067287

Full Text Available
Steric and electronic effects of 1,3-disubstituted cyclopentadienyl ligands on metallocene derivatives of Cerium, Titanium, Manganese, and Iron

Thesis/Dissertation Sofield, Chadwick Dean

Sterically demanding 1,3-disubstituted cyclopentadienyl ligands were used to modify the physical properties of the corresponding metallocenes. Sterically demanding ligands provided kinetic stabilization for trivalent cerium compounds. Tris(di-t-butylcyclopentadienyl)cerium was prepared and anion competition between halides and cyclopentadienyl groups which had complicated synthesis of the tris(cyclopentadienyl)compound was qualitatively examined. Bis(di-t-butylcyclopentadienyl)cerium methyl was prepared and its rate of decomposition, by ligand redistribution, to tris(di-t-butylcyclopentadienyl)cerium was shown to be slower than the corresponding rate for less sterically demanding ligands. Asymmetrically substituted ligands provided a symmetry label for examination of chemical exchange processes. Tris[trimethylsilyl(t-butyl)cyclopentadienyl]cerium was prepared and the rate of interconversion between the C1 andmore »« less
https://doi.org/10.2172/764394

Full Text Available
A comparative fully relativistic/nonrelativistic first-principles X[alpha]-DVM and photoelectron spectroscopic investigation of electronic structure in homologous 4f and 5f tris([eta][sup 5]-cyclopentadienyl)metal(IV) alkoxide complexes

Journal Article Gulino, A ; Di Bella, S ; Fragala, I ; ... - Inorganic Chemistry; (United States)

The electronic structure of ([eta][sup 5]-C[sub 5]H[sub 5])[sub 3]MOR (M = Ce, Th, U) complexes has been investigated by He I and He II UV photoelectron spectroscopy combined with SCF X[alpha]-DVM calculations. Fully relativistic Dirac-Slater calculations were also carried out for the M = Th complex. The nonrelativistic calculations indicate that metal-ligand interactions involving the highest energy ligand orbitals involve primarily metal 5f orbitals while 6d admixtures are found for lower energy orbitals. The M-O bonding is both [sigma] and [pi] in nature and involves primarily metal 6d atomic orbitals. Evidence of a charge redistribution mechanism along the CH[sub 3][yields]O[yields]M[yields]Cp[submore »« less
https://doi.org/10.1021/ic00070a018
Energy levels in Ag-like (4d{sup 10}4f, 4d{sup 10}5l (l = 0-3)), Pd-like (4d{sup 9}4f [J = 1], 4d{sup 9}5p [J = 1], 4d{sup 9}5f [J = 1]), and Rh-like (4d{sup 9} [J = 5/2, 3/2]) ions with Z {<=} 86

Journal Article Ivanova, E.P. - Atomic Data and Nuclear Data Tables

Relativistic perturbation theory with a model potential is used for the calculation of energy levels of the states 4f{sub 5/2}, 4f{sub 7/2}, 5s{sub 1/2}, 5p{sub 1/2}, 5p{sub 3/2}, 5d{sub 3/2}, 5d{sub 5/2}, 5f{sub 5/2}, and 5f{sub 7/2} above the 1s{sup 2}2s{sup 2}2p{sup 6}3s{sup 2}3p{sup 6}3d{sup 10}4s{sup 2}4p{sup 6}4d{sup 10} core, with one vacancy 4d{sub 5/2}{sup 9}, 4d{sub 7/2}{sup 9} in the same core, in the silver and rhodium isoelectronic sequences with the maximum nuclear charge Z = 86. The method of extrapolation of the model potential parameter is applied to calculate one-electron and one-vacancy wavefunctions. The wavefunctions of Ag- andmore »« less
https://doi.org/10.1016/j.adt.2009.04.002
Bonding in tris(. eta. sup 5 -cyclopentadienyl) actinide complexes. 5. A comparison of the bonding in Np, Pu, and transplutonium compounds with that in lanthanide compounds and a transition-metal analogue

Journal Article Strittmatter, R J ; Bursten, B E - Journal of the American Chemical Society; (United States)

Cp{sub 3}An (An = U, Np, Pu, Am, Cm, Bk, Cf) compounds have been investigated via X{alpha}-SW molecular orbital calculations with quasi-relativistic corrections. The 5f-orbital energy drops across the series while the 6d-orbital energy rises. Due to the greater radial extension of the 6d orbitals, the metal 6d orbitals are more important in bonding the Cp ligands than the 5f orbitals. Comparison of the actinide compounds with the lanthanide series reveals some minor differences. The 4f orbitals and 6s orbital of the lanthanides are not as effective at bonding the Cp ligands as the 5f orbitals and 7s orbital ofmore »« less
https://doi.org/10.1021/ja00002a024

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Title: The roles of 4f- and 5f-orbitals in bonding: A magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study

Abstract

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Figures / Tables:

Zur Elektronenstruktur metallorganischer Komplexe der f-Elemente journal, March 2001

Electronic structure and O K-edge XAS spectroscopy of U3O8 journal, June 2014

Tris((hexamethyldisilyl)amido)uranium(III): preparation and coordination chemistry journal, June 1979

The synthesis of silyl-, disilyl- and silylmethyl-substituted π-cyclopentadienyl metal carbonyls via organotin intermediates journal, June 1971

Determining Relative f and d Orbital Contributions to M–Cl Covalency in MCl 6 2– (M = Ti, Zr, Hf, U) and UOCl 5 – Using Cl K-Edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory journal, March 2012

Bonding of tris(.eta.5-cyclopentadienyl)-actinide complexes. 3. Interaction of .pi.-neutral, .pi.-acidic, and .pi.-basic ligands with (.eta.5-C5H5)3U journal, April 1989

Radical ions. 37. Ionization and one-electron oxidation of electron-rich silylalkyl olefins journal, June 1980

Bonding in tris(.eta.5-cyclopentadienyl) actinide complexes. 2. The ground electronic configurations of "base-free" Cp3An complexes (An = thorium, protactinium, uranium, neptunium, plutonium) journal, April 1989

Diradicals, antiaromaticity, and the pseudo-Jahn-Teller effect: Electronic and rovibronic structures of the cyclopentadienyl cation journal, July 2007

A critical review on solvent extraction of rare earths from aqueous solutions journal, February 2014

Bonding in tris(.eta.5-cyclopentadienyl) actinide complexes. 5. A comparison of the bonding in neptunium, plutonium, and transplutonium compounds with that in lanthanide compounds and a transition-metal analog journal, January 1991

Chemistry with ADF journal, January 2001

The .sigma. strength of ligands coordinated to transition metal ions journal, January 1979

Quantifying the σ and π Interactions between U(V) f Orbitals and Halide, Alkyl, Alkoxide, Amide and Ketimide Ligands journal, July 2013

Covalency in f-element complexes journal, January 2013

Theoretical Description of the Structure and Magnetic Properties of Nitroxide−Cu(II)−Nitroxide Spin Triads by Means of Multiconfigurational Ab Initio Calculations journal, May 2009

Zur Elektronenstruktur hochsymmetrischer Verbindungen der f-Elemente 44 [1]. Erstmalige parametrische Analyse des Absorptionsspektrums einer Molekülverbindung des trivalenten Urans: Tris[hydrotris(1-pyrazolyl)borato]uran(III) journal, January 2010

A Computational Framework for Magnetic Polyoxometalates and Molecular Spin Structures: CONDON 2.0 journal, February 2011

Single-ion 4f element magnetism: an ab-initio look at Ln(COT) 2 − journal, January 2015

Does Covalency Increase or Decrease across the Actinide Series? Implications for Minor Actinide Partitioning journal, June 2012

Structural studies on cyclopentadienyl compounds of trivalent cerium: tetrameric (MeC5H4)3Ce and monomeric (Me3SiC5H4)3Ce and [(Me3Si)2C5H3]3Ce and their coordination chemistry journal, January 1990

Calculation of EPR g Tensors for Transition-Metal Complexes Based on Multiconfigurational Perturbation Theory (CASPT2) journal, August 2007

Comprehensive insight into molecular magnetism via CONDON: Full vs. effective models journal, April 2015

Ab initio calculation of anisotropic magnetic properties of complexes. I. Unique definition of pseudospin Hamiltonians and their derivation journal, August 2012

Orbitals for Analyzing Bonding and Magnetism of Heavy-Metal Complexes journal, September 2015

Computerized magnetic studies on d, f, d–d, f–f, and d–S, f–S systems under varying ligand and magnetic fields journal, October 2004

Covalency in Lanthanides. An X-ray Absorption Spectroscopy and Density Functional Theory Study of LnCl 6 x – ( x = 3, 2) journal, February 2015

The bonding in tris(η5-cyclopentadienyl) actinide complexes IV: Electronic structural effects in AnCl3 and (η5-C5H5)3An (An ≡ Th — Cf) complexes journal, April 1989

Simulation of EPR-spectra of randomly oriented samples journal, January 1981

Electronic Structures of Organometallic Complexes of f Elements. 62 Parametric Analysis of the Crystal Field Splitting Pattern of Pseudo Trigonal Planar Nd(η5-C5Me4H)3 journal, September 2006

Magnetic Properties and Electronic Structure of Neptunyl(VI) Complexes: Wavefunctions, Orbitals, and Crystal-Field Models journal, May 2014

Tetrahalide Complexes of the [U(NR) 2 ] 2+ Ion: Synthesis, Theory, and Chlorine K-Edge X-ray Absorption Spectroscopy journal, January 2013

Zur Elektronenstruktur metallorganischer Komplexe der f-Elemente. 65 Erstmalige Beobachtung des linearen Dichroismus bei einem homoleptischen metallorganischen π-Komplex der f-Elemente: Tris(η5-tetramethylcyclopenta-dienyl)neodym(III) journal, March 2007

A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach journal, May 1980

Carbon Monoxide and Isocyanide Complexes of Trivalent Uranium Metallocenes journal, October 1999

Systematic studies on the reactions of lanthanide trichlorides with Na[1,3-bis(trimethylsilyl) cyclopentadienyl]. Crystal structures of [1,3-(Me3Si)2C5H3]3Ln (LnLa, Nd, Gd, Dy) journal, December 1997

The restricted active space (RAS) state interaction approach with spin–orbit coupling journal, May 2002

Synthesis, Structure, and Magnetism of an f Element Nitrosyl Complex, (C 5 Me 4 H) 3 UNO journal, December 2011

Magnetic Properties and Electronic Structures of Ar 3 U IV –L Complexes with Ar = C 5 (CH 3 ) 4 H – or C 5 H 5 – and L = CH 3 , NO, and Cl journal, November 2014

Toward reliable density functional methods without adjustable parameters: The PBE0 model journal, April 1999

Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional journal, March 1999

Isonitrile, I. Darstellung von Isonitrilen aus monosubstituierten Formamiden durch Wasserabspaltung journal, January 1960

New evidence for 5f covalency in actinocenes determined from carbon K-edge XAS and electronic structure theory journal, January 2014

Variable photon energy photoelectron spectroscopy of tris-cyclopentadienyl lanthanides journal, January 2014

Optimized Slater-type basis sets for the elements 1-118 journal, May 2003

Electronic structures of organometallic complexes of f elements LXXV journal, August 2011

An Alternative Approach to the g-Matrix: Theory and Applications journal, June 2006

The Bond between CO and Cp′ 3 U in Cp′ 3 U(CO) Involves Back-bonding from the Cp′ 3 U Ligand-Based Orbitals of π-Symmetry, where Cp′ Represents a Substituted Cyclopentadienyl Ligand journal, July 2009

High-Valent Uranium Alkyls: Evidence for the Formation of U VI (CH 2 SiMe 3 ) 6 journal, August 2011

Electronic Energy Levels of the Lighter Actinides: U 3+ , Np 3+ , Pu 3+ , Am 3+ , and Cm 3+ journal, June 1964

The generalized Douglas–Kroll transformation journal, November 2002

The valence state of uranium in K6Cu12U2S15 journal, July 2004

Zur Elektronenstruktur metallorganischer Komplexe der f-Elemente journal, July 1991

Electronic structures of tris(cyclopentadienyl)uranium(IV)-ligand complexes journal, September 1984

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table : Molcas 8 journal, November 2015

Relativistic regular two‐component Hamiltonians journal, September 1993

The electronic structure of organometallic complexes of the f elements—XVI. Absorption spectrum and parameterization of the crystal field splitting pattern of the cyclohexylisocyanide adduct derived from tris (η5-cyclopentadienyl)-neodymium(III) journal, January 1986

Low co-ordination numbers in lanthanide and actinide compounds. Part I. The preparation and characterization of tris{bis(trimethylsilyl)-amido}lanthanides journal, January 1973

Some photoelectron studies on f-block metal cyclopentadienyl complexes journal, June 1981

A review of the demonstration of innovative solvent extraction processes for the recovery of trivalent minor actinides from PUREX raffinate journal, August 2012

Segmented contraction scheme for small-core actinide pseudopotential basis sets journal, March 2004

The Spectra and Electronic Structure of the Tetrahedral Ions MnO 4 − , CrO 4 −− , and ClO 4 − journal, May 1952

The Donor-Acceptor Properties of Isonitriles as Estimated by Infrared Study journal, January 1961

[Am(C 5 Me 4 H) 3 ]: An Organometallic Americium Complex journal, July 2019

Spectroscopic Determination of the Electronic Structure of a Uranium Single-Ion Magnet journal, January 2019

CONDON 3.0: An Updated Software Package for Magnetochemical Analysis-All the Way to Polynuclear Actinide Complexes: CONDON 3.0: An Updated Software Package for Magnetochemical Analysis: All the Way to Polynuclear Actinide Complexes journal, September 2018

Actinide covalency measured by pulsed electron paramagnetic resonance spectroscopy journal, December 2016

Structural and thermodynamic aspects of water–carbonate exchange equilibrium for M III/IV –EDTA–carbonate systems journal, January 2019

Bis(nitrilo)tris(methylenephosphonato)dodecaaquatrihydrohexasodium Europium(III) [EuNa6H3(H2O)12{N(CH2PO3)3}2]: Synthesis and Structure journal, May 2018

Decomposition of d- and f-Shell Contributions to Uranium Bonding from the Quantum Theory of Atoms in Molecules: Application to Uranium and Uranyl Halides journal, August 2018

DFT Investigations of the Magnetic Properties of Actinide Complexes journal, February 2019

[Am(C 5 Me 4 H) 3 ]: An Organometallic Americium Complex journal, July 2019

Zur Elektronenstruktur metallorganischer Komplexe der f-Elemente
journal, March 2001

Electronic structure and O K-edge XAS spectroscopy of U3O8
journal, June 2014

Tris((hexamethyldisilyl)amido)uranium(III): preparation and coordination chemistry
journal, June 1979

The synthesis of silyl-, disilyl- and silylmethyl-substituted π-cyclopentadienyl metal carbonyls via organotin intermediates
journal, June 1971

Determining Relative f and d Orbital Contributions to M–Cl Covalency in MCl ₆ ^2– (M = Ti, Zr, Hf, U) and UOCl ₅ ^– Using Cl K-Edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory
journal, March 2012

Bonding of tris(.eta.5-cyclopentadienyl)-actinide complexes. 3. Interaction of .pi.-neutral, .pi.-acidic, and .pi.-basic ligands with (.eta.5-C5H5)3U
journal, April 1989

Radical ions. 37. Ionization and one-electron oxidation of electron-rich silylalkyl olefins
journal, June 1980

Bonding in tris(.eta.5-cyclopentadienyl) actinide complexes. 2. The ground electronic configurations of "base-free" Cp3An complexes (An = thorium, protactinium, uranium, neptunium, plutonium)
journal, April 1989

Diradicals, antiaromaticity, and the pseudo-Jahn-Teller effect: Electronic and rovibronic structures of the cyclopentadienyl cation
journal, July 2007

A critical review on solvent extraction of rare earths from aqueous solutions
journal, February 2014

Bonding in tris(.eta.5-cyclopentadienyl) actinide complexes. 5. A comparison of the bonding in neptunium, plutonium, and transplutonium compounds with that in lanthanide compounds and a transition-metal analog
journal, January 1991

Chemistry with ADF
journal, January 2001

The .sigma. strength of ligands coordinated to transition metal ions
journal, January 1979

Quantifying the σ and π Interactions between U(V) f Orbitals and Halide, Alkyl, Alkoxide, Amide and Ketimide Ligands
journal, July 2013

Covalency in f-element complexes
journal, January 2013

Theoretical Description of the Structure and Magnetic Properties of Nitroxide−Cu(II)−Nitroxide Spin Triads by Means of Multiconfigurational Ab Initio Calculations
journal, May 2009

Zur Elektronenstruktur hochsymmetrischer Verbindungen der f-Elemente 44 [1]. Erstmalige parametrische Analyse des Absorptionsspektrums einer Molekülverbindung des trivalenten Urans: Tris[hydrotris(1-pyrazolyl)borato]uran(III)
journal, January 2010

A Computational Framework for Magnetic Polyoxometalates and Molecular Spin Structures: CONDON 2.0
journal, February 2011

Single-ion 4f element magnetism: an ab-initio look at Ln(COT) ₂ ⁻
journal, January 2015

Does Covalency Increase or Decrease across the Actinide Series? Implications for Minor Actinide Partitioning
journal, June 2012

Structural studies on cyclopentadienyl compounds of trivalent cerium: tetrameric (MeC5H4)3Ce and monomeric (Me3SiC5H4)3Ce and [(Me3Si)2C5H3]3Ce and their coordination chemistry
journal, January 1990

Calculation of EPR g Tensors for Transition-Metal Complexes Based on Multiconfigurational Perturbation Theory (CASPT2)
journal, August 2007

Comprehensive insight into molecular magnetism via CONDON: Full vs. effective models
journal, April 2015

Ab initio calculation of anisotropic magnetic properties of complexes. I. Unique definition of pseudospin Hamiltonians and their derivation
journal, August 2012

Orbitals for Analyzing Bonding and Magnetism of Heavy-Metal Complexes
journal, September 2015

Computerized magnetic studies on d, f, d–d, f–f, and d–S, f–S systems under varying ligand and magnetic fields
journal, October 2004

Covalency in Lanthanides. An X-ray Absorption Spectroscopy and Density Functional Theory Study of LnCl ₆ ^{x –} ( x = 3, 2)
journal, February 2015

The bonding in tris(η5-cyclopentadienyl) actinide complexes IV: Electronic structural effects in AnCl3 and (η5-C5H5)3An (An ≡ Th — Cf) complexes
journal, April 1989

Simulation of EPR-spectra of randomly oriented samples
journal, January 1981

Electronic Structures of Organometallic Complexes of f Elements. 62 Parametric Analysis of the Crystal Field Splitting Pattern of Pseudo Trigonal Planar Nd(η5-C5Me4H)3
journal, September 2006

Magnetic Properties and Electronic Structure of Neptunyl(VI) Complexes: Wavefunctions, Orbitals, and Crystal-Field Models
journal, May 2014

Tetrahalide Complexes of the [U(NR) ₂ ] ²⁺ Ion: Synthesis, Theory, and Chlorine K-Edge X-ray Absorption Spectroscopy
journal, January 2013

Zur Elektronenstruktur metallorganischer Komplexe der f-Elemente. 65 Erstmalige Beobachtung des linearen Dichroismus bei einem homoleptischen metallorganischen π-Komplex der f-Elemente: Tris(η5-tetramethylcyclopenta-dienyl)neodym(III)
journal, March 2007

A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
journal, May 1980

Carbon Monoxide and Isocyanide Complexes of Trivalent Uranium Metallocenes
journal, October 1999

Systematic studies on the reactions of lanthanide trichlorides with Na[1,3-bis(trimethylsilyl) cyclopentadienyl]. Crystal structures of [1,3-(Me3Si)2C5H3]3Ln (LnLa, Nd, Gd, Dy)
journal, December 1997

The restricted active space (RAS) state interaction approach with spin–orbit coupling
journal, May 2002

Synthesis, Structure, and Magnetism of an f Element Nitrosyl Complex, (C ₅ Me ₄ H) ₃ UNO
journal, December 2011

Magnetic Properties and Electronic Structures of Ar ₃ U ^IV –L Complexes with Ar = C ₅ (CH ₃ ) ₄ H ^– or C ₅ H ₅ ^– and L = CH ₃ , NO, and Cl
journal, November 2014

Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
journal, March 1999

Isonitrile, I. Darstellung von Isonitrilen aus monosubstituierten Formamiden durch Wasserabspaltung
journal, January 1960

New evidence for 5f covalency in actinocenes determined from carbon K-edge XAS and electronic structure theory
journal, January 2014

Variable photon energy photoelectron spectroscopy of tris-cyclopentadienyl lanthanides
journal, January 2014

Optimized Slater-type basis sets for the elements 1-118
journal, May 2003

Electronic structures of organometallic complexes of f elements LXXV
journal, August 2011

An Alternative Approach to the g-Matrix: Theory and Applications
journal, June 2006

The Bond between CO and Cp′ ₃ U in Cp′ ₃ U(CO) Involves Back-bonding from the Cp′ ₃ U Ligand-Based Orbitals of π-Symmetry, where Cp′ Represents a Substituted Cyclopentadienyl Ligand
journal, July 2009

High-Valent Uranium Alkyls: Evidence for the Formation of U ^VI (CH ₂ SiMe ₃ ) ₆
journal, August 2011

Electronic Energy Levels of the Lighter Actinides: U ³⁺ , Np ³⁺ , Pu ³⁺ , Am ³⁺ , and Cm ³⁺
journal, June 1964

The generalized Douglas–Kroll transformation
journal, November 2002

The valence state of uranium in K6Cu12U2S15
journal, July 2004

Zur Elektronenstruktur metallorganischer Komplexe der f-Elemente
journal, July 1991

Electronic structures of tris(cyclopentadienyl)uranium(IV)-ligand complexes
journal, September 1984

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table : Molcas 8
journal, November 2015

Relativistic regular two‐component Hamiltonians
journal, September 1993

The electronic structure of organometallic complexes of the f elements—XVI. Absorption spectrum and parameterization of the crystal field splitting pattern of the cyclohexylisocyanide adduct derived from tris (η5-cyclopentadienyl)-neodymium(III)
journal, January 1986

Low co-ordination numbers in lanthanide and actinide compounds. Part I. The preparation and characterization of tris{bis(trimethylsilyl)-amido}lanthanides
journal, January 1973

Some photoelectron studies on f-block metal cyclopentadienyl complexes
journal, June 1981

A review of the demonstration of innovative solvent extraction processes for the recovery of trivalent minor actinides from PUREX raffinate
journal, August 2012

Segmented contraction scheme for small-core actinide pseudopotential basis sets
journal, March 2004

The Spectra and Electronic Structure of the Tetrahedral Ions MnO ₄ ⁻ , CrO ₄ ⁻⁻ , and ClO ₄ ⁻
journal, May 1952

The Donor-Acceptor Properties of Isonitriles as Estimated by Infrared Study
journal, January 1961

[Am(C ₅ Me ₄ H) ₃ ]: An Organometallic Americium Complex
journal, July 2019

Spectroscopic Determination of the Electronic Structure of a Uranium Single-Ion Magnet
journal, January 2019

CONDON 3.0: An Updated Software Package for Magnetochemical Analysis-All the Way to Polynuclear Actinide Complexes: CONDON 3.0: An Updated Software Package for Magnetochemical Analysis: All the Way to Polynuclear Actinide Complexes
journal, September 2018

Actinide covalency measured by pulsed electron paramagnetic resonance spectroscopy
journal, December 2016

Structural and thermodynamic aspects of water–carbonate exchange equilibrium for M ^III/IV –EDTA–carbonate systems
journal, January 2019

Bis(nitrilo)tris(methylenephosphonato)dodecaaquatrihydrohexasodium Europium(III) [EuNa6H3(H2O)12{N(CH2PO3)3}2]: Synthesis and Structure
journal, May 2018

Decomposition of d- and f-Shell Contributions to Uranium Bonding from the Quantum Theory of Atoms in Molecules: Application to Uranium and Uranyl Halides
journal, August 2018

DFT Investigations of the Magnetic Properties of Actinide Complexes
journal, February 2019

[Am(C ₅ Me ₄ H) ₃ ]: An Organometallic Americium Complex
journal, July 2019