Ab Initio Analysis of Metal–Ligand Bonding in An(COT) 2 with An=Th, U in Their Ground‐ and Core‐Excited States

Ganguly, Gaurab; Sergentu, Dumitru‐Claudiu; Autschbach, Jochen

doi:10.1002/chem.201904166

Title: Ab Initio Analysis of Metal–Ligand Bonding in An(COT) ₂ with An=Th, U in Their Ground‐ and Core‐Excited States

Authors:

^[1];

^[1]

Department of Chemistry University at Buffalo State University of New York Buffalo NY 14260-3000 USA

Publication Date:: 2020-01-13

Sponsoring Org.:: USDOE

OSTI Identifier:: 1582477

Grant/Contract Number:: SC0001136

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Chemistry - A European Journal

Additional Journal Information:: Journal Name: Chemistry - A European Journal Journal Volume: 26 Journal Issue: 8; Journal ID: ISSN 0947-6539

Publisher:: Wiley Blackwell (John Wiley & Sons)

Country of Publication:: Germany

Language:: English

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                    Ganguly, Gaurab, Sergentu, Dumitru‐Claudiu, and Autschbach, Jochen. Ab Initio Analysis of Metal–Ligand Bonding in An(COT) 2 with An=Th, U in Their Ground‐ and Core‐Excited States.  Germany: N. p., 2020. 
Web.  doi:10.1002/chem.201904166.

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                    Ganguly, Gaurab, Sergentu, Dumitru‐Claudiu, & Autschbach, Jochen. Ab Initio Analysis of Metal–Ligand Bonding in An(COT) 2 with An=Th, U in Their Ground‐ and Core‐Excited States.  Germany.  https://doi.org/10.1002/chem.201904166

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                    Ganguly, Gaurab, Sergentu, Dumitru‐Claudiu, and Autschbach, Jochen. Mon .  
"Ab Initio Analysis of Metal–Ligand Bonding in An(COT) 2 with An=Th, U in Their Ground‐ and Core‐Excited States".  Germany.  https://doi.org/10.1002/chem.201904166.

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@article{osti_1582477,

  title        = {Ab Initio Analysis of Metal–Ligand Bonding in An(COT) 2 with An=Th, U in Their Ground‐ and Core‐Excited States},

  author       = {Ganguly, Gaurab and Sergentu, Dumitru‐Claudiu and Autschbach, Jochen},

  abstractNote = {},

  doi          = {10.1002/chem.201904166},

  journal      = {Chemistry - A European Journal},

  number       = 8,

  volume       = 26,

  place        = {Germany},

  year         = {2020},

  month        = {1}

}

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Rampant changes in $5 f_{5 ∕ 2}$ and $5 f_{7 ∕ 2}$ filling across the light and middle actinide metals: Electron energy-loss spectroscopy, many-electron atomic spectral calculations, and spin-orbit sum rule
journal, August 2007

Moore, K. T.; van der Laan, G.; Wall, M. A.
Physical Review B, Vol. 76, Issue 7
DOI: 10.1103/PhysRevB.76.073105

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Ab Initio Analysis of Metal–Ligand Bonding in An(COT) ₂ with An=Th, U in Their Ground- and Core-Excited States

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https://doi.org/10.1103/PHYSREVA.76.043412

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Title: Ab Initio Analysis of Metal–Ligand Bonding in An(COT) 2 with An=Th, U in Their Ground‐ and Core‐Excited States

Citation Formats

The role of databases in support of computational chemistry calculations journal, October 1996

Quantum chemical calculations show that the uranium molecule U2 has a quintuple bond journal, February 2005

Multiplet effects in X-ray spectroscopy journal, January 2005

Ab Initio Study of Covalency in the Ground versus Core-Excited States and X-ray Absorption Spectra of Actinide Complexes journal, September 2018

Organo-f-element-based heterogeneous catalysts. Kinetics and mechanism of olefin hydrogenation by supported pentamethylcyclopentadienyl actinide complexes journal, September 1990

C-H-Aktivierung mit Komplexen der f-Block-Elemente journal, November 2014

Density-functional exchange-energy approximation with correct asymptotic behavior journal, September 1988

Two isostructural actinide .pi. complexes. Crystal and molecular structure of bis(cyclooctatetraenyl)uranium(IV), U(C8H8)2, and bis(cyclooctatetraenyl)thorium(IV), Th(C8H8)2 journal, May 1972

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

Small-Molecule Activation Mediated by a Uranium Bipyridyl Metallocene journal, March 2017

Di-.pi.-cyclooctatetraenethorium journal, December 1969

Oxidation state and covalency in f-element metallocenes (M = Ce, Th, Pu): a combined CASSCF and topological study journal, January 2013

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis journal, August 1980

An investigation of the electronic structure of bis(η-cyclo-octatetraene)-actinoids by helium-( I ) and -( II ) photoelectron spetroscopy journal, January 1977

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions: I. First row atoms journal, January 1990

Energy‐adjusted pseudopotentials for the actinides. Parameter sets and test calculations for thorium and thorium monoxide journal, May 1994

Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces journal, August 1988

Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling journal, August 2015

Quantum electrodynamical corrections to the fine structure of helium journal, January 1974

Exploring the Actinide−Actinide Bond: Theoretical Studies of the Chemical Bond in Ac 2 , Th 2 , Pa 2 , and U 2 journal, December 2006

Quasirelativistic SCF-X.alpha. scattered-wave study of uranocene, thorocene, and cerocene journal, November 1983

Covalency in f-element complexes journal, January 2013

Metal and Ligand K-Edge XAS of Organotitanium Complexes: Metal 4p and 3d Contributions to Pre-edge Intensity and Their Contributions to Bonding journal, January 2005

Ligand K-Edge X-ray Absorption Spectroscopy: A Direct Probe of Ligand−Metal Covalency journal, December 2000

Revisiting the Chemistry of the Actinocenes [(η 8 -C 8 H 8 ) 2 An] (An = U, Th) with Neutral Lewis Bases. Access to the Bent Sandwich Complexes [(η 8 -C 8 H 8 ) 2 An(L)] with Thorium (L = py, 4,4′-bipy, t BuNC, R 4 phen) journal, June 2013

Direkte Untersuchung von Orbitalwechselwirkungen in gelösten metallorganischen Komplexen journal, July 2013

Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra: Effects of the Active-Space Selection on the L-Edge XAS Spectra journal, October 2015

Electronic structure and spectra of uranocene journal, March 1989

New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community journal, October 2019

Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations journal, August 1985

Beyond the bond journal, January 2011

Dissecting Local Atomic and Intermolecular Interactions of Transition-Metal Ions in Solution with Selective X-ray Spectroscopy journal, November 2012

Unraveling the Electronic Structure of Photocatalytic Manganese Complexes by L-Edge X-ray Spectroscopy journal, August 2015

Low-lying electronic states of lanthanocenes and actinocenes M(C8H8)2 (M=Nd, Tb, Yb, U) journal, September 1997

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

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

f-Orbital covalency in the actinocenes (An = Th–Cm): multiconfigurational studies and topological analysis journal, January 2014

Relativistic Density Functional Study of the Geometry, Electronic Transitions, Ionization Energies, and Vibrational Frequencies of Protactinocene, Pa(η 8 -C 8 H 8 ) 2 journal, November 1998

The He-I photoelectron spectra of uranocene and thorocene journal, May 1976

New relativistic ANO basis sets for actinide atoms journal, June 2005

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

Density‐functional thermochemistry. III. The role of exact exchange journal, April 1993

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

Direct Observation of Molecular Orbital Mixing in a Solvated Organometallic Complex journal, July 2013

Spin−Orbit Relativistic Time-Dependent Density Functional Calculations of the Metal and Ligand Pre-Edge XAS Intensities of Organotitanium Complexes: TiCl 4 , Ti(η 5 -C 5 H 5 )Cl 3 , and Ti(η 5 -C 5 H 5 ) 2 Cl 2 journal, June 2007

Ab Initio Wave Function-Based Determination of Element Specific Shifts for the Efficient Calculation of X-ray Absorption Spectra of Main Group Elements and First Row Transition Metals journal, May 2018

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

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density journal, January 1988

Ligand K-edge x-ray absorption spectroscopic studies: metal-ligand covalency in a series of transition metal tetrachlorides journal, March 1995

Natural localized molecular orbitals journal, August 1985

The role of the 5f valence orbitals of early actinides in chemical bonding journal, July 2017

Are the Ground States of the Later Actinocenes Multiconfigurational? All-Electron Spin−Orbit Coupled CASPT2 Calculations on An(η 8 -C 8 H 8 ) 2 (An = Th, U, Pu, Cm) journal, July 2009

Combined Experimental and Ab Initio Multireference Configuration Interaction Study of the Resonant Inelastic X-ray Scattering Spectrum of CO 2 journal, August 2014

State-Dependent Electron Delocalization Dynamics at the Solute-Solvent Interface: Soft-X-Ray Absorption Spectroscopy and Ab Initio Calculations journal, August 2013

Density-functional approximation for the correlation energy of the inhomogeneous electron gas journal, June 1986

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

Kβ Mainline X-ray Emission Spectroscopy as an Experimental Probe of Metal–Ligand Covalency journal, June 2014

Nature of the Chemical Bond of Aqueous Fe 2+ Probed by Soft X-ray Spectroscopies and ab Initio Calculations journal, October 2013

The multi-state CASPT2 method journal, May 1998

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

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

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

SCF-Xα scattered-wave MO study of thorocene and uranocene journal, January 1978

Bis(cyclooctatetraenyl)uranium (uranocene). A new class of sandwich complexes that utilize atomic f orbitals journal, December 1968

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

Ab Initio Calculations of X-ray Spectra: Atomic Multiplet and Molecular Orbital Effects in a Multiconfigurational SCF Approach to the L-Edge Spectra of Transition Metal Complexes journal, November 2012

Carbon K-Edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory Examination of Metal–Carbon Bonding in Metallocene Dichlorides journal, September 2013

The electronic structure of actinide-containing molecules: a challenge to applied quantum chemistry journal, July 1991

Formally tetravalent cerium and thorium compounds: a configuration interaction study of cerocene Ce(C8H8)2 and thorocene Th(C8H8)2 using energy-adjusted quasirelativistic ab initio pseudopotentials journal, June 1995

Selective Oligomerization and [2 + 2 + 2] Cycloaddition of Terminal Alkynes from Simple Actinide Precatalysts journal, August 2015

Ligand K-edge X-ray absorption spectroscopy: covalency of ligand–metal bonds journal, January 2005

4-Component relativistic calculations of L 3 ionization and excitations for the isoelectronic species UO 2 2+ , OUN + and UN 2 journal, January 2016

Uranocene. The First Member of a New Class of Organometallic Derivatives of the f Elements journal, July 2004

A Relativistic Study of the Electronic and Magnetic Properties of Cerocene and Thorocene and Its Anions journal, April 2012

Comparison of non-relativistic and quasi-relativistic SCF-Xα scattered-wave calculations of uranocene, thorocene and cerocene journal, June 1984

Relativistic quantum chemical calculations show that the uranium molecule U2 has a quadruple bond journal, October 2018

Separation of actinides from spent nuclear fuel: A review journal, November 2016

The generalized Douglas–Kroll transformation journal, November 2002

Title: Ab Initio Analysis of Metal–Ligand Bonding in An(COT) ₂ with An=Th, U in Their Ground‐ and Core‐Excited States

The role of databases in support of computational chemistry calculations
journal, October 1996

Quantum chemical calculations show that the uranium molecule U2 has a quintuple bond
journal, February 2005

Multiplet effects in X-ray spectroscopy
journal, January 2005

Ab Initio Study of Covalency in the Ground versus Core-Excited States and X-ray Absorption Spectra of Actinide Complexes
journal, September 2018

Organo-f-element-based heterogeneous catalysts. Kinetics and mechanism of olefin hydrogenation by supported pentamethylcyclopentadienyl actinide complexes
journal, September 1990

C-H-Aktivierung mit Komplexen der f-Block-Elemente
journal, November 2014

Density-functional exchange-energy approximation with correct asymptotic behavior
journal, September 1988

Two isostructural actinide .pi. complexes. Crystal and molecular structure of bis(cyclooctatetraenyl)uranium(IV), U(C8H8)2, and bis(cyclooctatetraenyl)thorium(IV), Th(C8H8)2
journal, May 1972

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

Small-Molecule Activation Mediated by a Uranium Bipyridyl Metallocene
journal, March 2017

Di-.pi.-cyclooctatetraenethorium
journal, December 1969

Oxidation state and covalency in f-element metallocenes (M = Ce, Th, Pu): a combined CASSCF and topological study
journal, January 2013

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
journal, August 1980

An investigation of the electronic structure of bis(η-cyclo-octatetraene)-actinoids by helium-( I ) and -( II ) photoelectron spetroscopy
journal, January 1977

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions: I. First row atoms
journal, January 1990

Energy‐adjusted pseudopotentials for the actinides. Parameter sets and test calculations for thorium and thorium monoxide
journal, May 1994

Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces
journal, August 1988

Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling
journal, August 2015

Quantum electrodynamical corrections to the fine structure of helium
journal, January 1974

Exploring the Actinide−Actinide Bond: Theoretical Studies of the Chemical Bond in Ac ₂ , Th ₂ , Pa ₂ , and U ₂
journal, December 2006

Quasirelativistic SCF-X.alpha. scattered-wave study of uranocene, thorocene, and cerocene
journal, November 1983

Covalency in f-element complexes
journal, January 2013

Metal and Ligand K-Edge XAS of Organotitanium Complexes: Metal 4p and 3d Contributions to Pre-edge Intensity and Their Contributions to Bonding
journal, January 2005

Ligand K-Edge X-ray Absorption Spectroscopy: A Direct Probe of Ligand−Metal Covalency
journal, December 2000

Revisiting the Chemistry of the Actinocenes [(η ⁸ -C ₈ H ₈ ) ₂ An] (An = U, Th) with Neutral Lewis Bases. Access to the Bent Sandwich Complexes [(η ⁸ -C ₈ H ₈ ) ₂ An(L)] with Thorium (L = py, 4,4′-bipy, t BuNC, R ₄ phen)
journal, June 2013

Direkte Untersuchung von Orbitalwechselwirkungen in gelösten metallorganischen Komplexen
journal, July 2013

Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra: Effects of the Active-Space Selection on the L-Edge XAS Spectra
journal, October 2015

Electronic structure and spectra of uranocene
journal, March 1989

New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community
journal, October 2019

Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations
journal, August 1985

Beyond the bond
journal, January 2011

Dissecting Local Atomic and Intermolecular Interactions of Transition-Metal Ions in Solution with Selective X-ray Spectroscopy
journal, November 2012

Unraveling the Electronic Structure of Photocatalytic Manganese Complexes by L-Edge X-ray Spectroscopy
journal, August 2015

Low-lying electronic states of lanthanocenes and actinocenes M(C8H8)2 (M=Nd, Tb, Yb, U)
journal, September 1997

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

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

f-Orbital covalency in the actinocenes (An = Th–Cm): multiconfigurational studies and topological analysis
journal, January 2014

Relativistic Density Functional Study of the Geometry, Electronic Transitions, Ionization Energies, and Vibrational Frequencies of Protactinocene, Pa(η 8 -C 8 H 8 ) 2
journal, November 1998

The He-I photoelectron spectra of uranocene and thorocene
journal, May 1976

New relativistic ANO basis sets for actinide atoms
journal, June 2005

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

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

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

Direct Observation of Molecular Orbital Mixing in a Solvated Organometallic Complex
journal, July 2013

Spin−Orbit Relativistic Time-Dependent Density Functional Calculations of the Metal and Ligand Pre-Edge XAS Intensities of Organotitanium Complexes: TiCl ₄ , Ti(η ⁵ -C ₅ H ₅ )Cl ₃ , and Ti(η ⁵ -C ₅ H ₅ ) ₂ Cl ₂
journal, June 2007

Ab Initio Wave Function-Based Determination of Element Specific Shifts for the Efficient Calculation of X-ray Absorption Spectra of Main Group Elements and First Row Transition Metals
journal, May 2018

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

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988

Ligand K-edge x-ray absorption spectroscopic studies: metal-ligand covalency in a series of transition metal tetrachlorides
journal, March 1995

Natural localized molecular orbitals
journal, August 1985

The role of the 5f valence orbitals of early actinides in chemical bonding
journal, July 2017

Are the Ground States of the Later Actinocenes Multiconfigurational? All-Electron Spin−Orbit Coupled CASPT2 Calculations on An(η ⁸ -C ₈ H ₈ ) ₂ (An = Th, U, Pu, Cm)
journal, July 2009

Combined Experimental and Ab Initio Multireference Configuration Interaction Study of the Resonant Inelastic X-ray Scattering Spectrum of CO 2
journal, August 2014

State-Dependent Electron Delocalization Dynamics at the Solute-Solvent Interface: Soft-X-Ray Absorption Spectroscopy and Ab Initio Calculations
journal, August 2013

Density-functional approximation for the correlation energy of the inhomogeneous electron gas
journal, June 1986

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

Kβ Mainline X-ray Emission Spectroscopy as an Experimental Probe of Metal–Ligand Covalency
journal, June 2014

Nature of the Chemical Bond of Aqueous Fe 2+ Probed by Soft X-ray Spectroscopies and ab Initio Calculations
journal, October 2013

The multi-state CASPT2 method
journal, May 1998

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

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

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

SCF-Xα scattered-wave MO study of thorocene and uranocene
journal, January 1978

Bis(cyclooctatetraenyl)uranium (uranocene). A new class of sandwich complexes that utilize atomic f orbitals
journal, December 1968

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

Ab Initio Calculations of X-ray Spectra: Atomic Multiplet and Molecular Orbital Effects in a Multiconfigurational SCF Approach to the L-Edge Spectra of Transition Metal Complexes
journal, November 2012

Carbon K-Edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory Examination of Metal–Carbon Bonding in Metallocene Dichlorides
journal, September 2013

The electronic structure of actinide-containing molecules: a challenge to applied quantum chemistry
journal, July 1991

Formally tetravalent cerium and thorium compounds: a configuration interaction study of cerocene Ce(C8H8)2 and thorocene Th(C8H8)2 using energy-adjusted quasirelativistic ab initio pseudopotentials
journal, June 1995

Selective Oligomerization and [2 + 2 + 2] Cycloaddition of Terminal Alkynes from Simple Actinide Precatalysts
journal, August 2015

Ligand K-edge X-ray absorption spectroscopy: covalency of ligand–metal bonds
journal, January 2005

4-Component relativistic calculations of L ₃ ionization and excitations for the isoelectronic species UO ₂ ²⁺ , OUN ⁺ and UN ₂
journal, January 2016

Uranocene. The First Member of a New Class of Organometallic Derivatives of the f Elements
journal, July 2004

A Relativistic Study of the Electronic and Magnetic Properties of Cerocene and Thorocene and Its Anions
journal, April 2012

Comparison of non-relativistic and quasi-relativistic SCF-Xα scattered-wave calculations of uranocene, thorocene and cerocene
journal, June 1984

Relativistic quantum chemical calculations show that the uranium molecule U2 has a quadruple bond
journal, October 2018

Separation of actinides from spent nuclear fuel: A review
journal, November 2016

The generalized Douglas–Kroll transformation
journal, November 2002

CH Bond Activation by f-Block Complexes
journal, November 2014