Diuranium(IV) Carbide Cluster U2C2 Stabilized Inside Fullerene Cages
Abstract
>Novel actinide cluster fullerenes, U2C2@Ih(7)-C80 and U2C2@D3h(5)-C78, were synthesized and fully characterized by mass spectrometry, single-crystal X-ray crystallography, UV–vis–NIR, nuclear magnetic resonance spectroscopy (NMR), X-ray absorption spectroscopy (XAS), Raman spectroscopy, IR spectroscopy, as well as density functional and multireference wave function calculations. The encapsulated U2C2 is a novel example of a uranium carbide cluster featuring two U centers bridged by a C≡C unit. The U–C bond distances in these U2C2 clusters are in the range between 2.130 and 2.421 Å. While the U2C2 cluster in U2C2@C80 adopts a butterfly-shaped geometry with a U–C2–U dihedral angle of 112.7° and a U–U distance of 3.855 Å, the U–U distance in U2C2@C78 is 4.164 Å and the resulting U–C2–U dihedral angle is increased to 149.1°. The combined experimental and quantum-chemical results suggest that the formal U oxidation state is +4 in the U2C2 cluster, and each U center transfers three electrons to the C2n cage and one electron to C2. Different from the strong U ＝ C covalent bonding reported for U2C2@ C80, the U–C bonds in U2C2 are less covalent and predominantly ionic. The C–C triple bond is somewhat weaker than in HCCH, and the C–C π bonds undergo donation bonding withmore »
- Authors:
-
[2];
[2];
[1];
[1];
[3];
[2];
[1]
- Soochow Univ. (China)
- State Univ. of New York (SUNY), Buffalo, NY (United States)
- Univ. of Texas at El Paso, TX (United States)
- Publication Date:
- Research Org.:
- Florida State Univ., Tallahassee, FL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Natural Science Foundation China (NNSFC); Robert A. Welch Foundation
- OSTI Identifier:
- 1596909
- Grant/Contract Number:
- SC0016568; SC0001136
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of the American Chemical Society
- Additional Journal Information:
- Journal Volume: 141; Journal Issue: 51; Journal ID: ISSN 0002-7863
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; endohedral fullerenes; uranium carbide; cluster; actinides; chemical bonding
Citation Formats
Zhuang, Jiaxin, Abella, Laura, Sergentu, Dumitru-Claudiu, Yao, Yang-Rong, Jin, Meihe, Yang, Wei, Zhang, Xingxing, Li, Xiaomeng, Zhang, Duo, Zhao, Yiming, Li, Xiaohong, Wang, Shuao, Echegoyen, Luis, Autschbach, Jochen, and Chen, Ning. Diuranium(IV) Carbide Cluster U2C2 Stabilized Inside Fullerene Cages. United States: N. p., 2019.
Web. doi:10.1021/jacs.9b10247.
Zhuang, Jiaxin, Abella, Laura, Sergentu, Dumitru-Claudiu, Yao, Yang-Rong, Jin, Meihe, Yang, Wei, Zhang, Xingxing, Li, Xiaomeng, Zhang, Duo, Zhao, Yiming, Li, Xiaohong, Wang, Shuao, Echegoyen, Luis, Autschbach, Jochen, & Chen, Ning. Diuranium(IV) Carbide Cluster U2C2 Stabilized Inside Fullerene Cages. United States. https://doi.org/10.1021/jacs.9b10247
Zhuang, Jiaxin, Abella, Laura, Sergentu, Dumitru-Claudiu, Yao, Yang-Rong, Jin, Meihe, Yang, Wei, Zhang, Xingxing, Li, Xiaomeng, Zhang, Duo, Zhao, Yiming, Li, Xiaohong, Wang, Shuao, Echegoyen, Luis, Autschbach, Jochen, and Chen, Ning. Mon .
"Diuranium(IV) Carbide Cluster U2C2 Stabilized Inside Fullerene Cages". United States. https://doi.org/10.1021/jacs.9b10247. https://www.osti.gov/servlets/purl/1596909.
@article{osti_1596909,
title = {Diuranium(IV) Carbide Cluster U2C2 Stabilized Inside Fullerene Cages},
author = {Zhuang, Jiaxin and Abella, Laura and Sergentu, Dumitru-Claudiu and Yao, Yang-Rong and Jin, Meihe and Yang, Wei and Zhang, Xingxing and Li, Xiaomeng and Zhang, Duo and Zhao, Yiming and Li, Xiaohong and Wang, Shuao and Echegoyen, Luis and Autschbach, Jochen and Chen, Ning},
abstractNote = {>Novel actinide cluster fullerenes, U2C2@Ih(7)-C80 and U2C2@D3h(5)-C78, were synthesized and fully characterized by mass spectrometry, single-crystal X-ray crystallography, UV–vis–NIR, nuclear magnetic resonance spectroscopy (NMR), X-ray absorption spectroscopy (XAS), Raman spectroscopy, IR spectroscopy, as well as density functional and multireference wave function calculations. The encapsulated U2C2 is a novel example of a uranium carbide cluster featuring two U centers bridged by a C≡C unit. The U–C bond distances in these U2C2 clusters are in the range between 2.130 and 2.421 Å. While the U2C2 cluster in U2C2@C80 adopts a butterfly-shaped geometry with a U–C2–U dihedral angle of 112.7° and a U–U distance of 3.855 Å, the U–U distance in U2C2@C78 is 4.164 Å and the resulting U–C2–U dihedral angle is increased to 149.1°. The combined experimental and quantum-chemical results suggest that the formal U oxidation state is +4 in the U2C2 cluster, and each U center transfers three electrons to the C2n cage and one electron to C2. Different from the strong U ＝ C covalent bonding reported for U2C2@ C80, the U–C bonds in U2C2 are less covalent and predominantly ionic. The C–C triple bond is somewhat weaker than in HCCH, and the C–C π bonds undergo donation bonding with the U centers. This work shows that the combination of the unique encapsulation effect of fullerene cages and the variable oxidation states of actinide elements can lead to the stabilization of novel actinide clusters, which are not accessible by conventional synthetic methods.},
doi = {10.1021/jacs.9b10247},
journal = {Journal of the American Chemical Society},
number = 51,
volume = 141,
place = {United States},
year = {Mon Dec 02 00:00:00 EST 2019},
month = {Mon Dec 02 00:00:00 EST 2019}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 28 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Uranium Stabilization of C28: A Tetravalent Fullerene
journal, September 1992
- Guo, T.; Diener, M. D.; Chai, Y.
- Science, Vol. 257, Issue 5077
Anaerobic Preparation and Solvent-Free Separation of Uranium Endohedral Metallofullerenes
journal, August 1997
- Diener, Michael D.; Smith, Coleman A.; Veirs, D. Kirk
- Chemistry of Materials, Vol. 9, Issue 8
Isolation and Characterization of Light Actinide Metallofullerenes
journal, January 2001
- Akiyama, Kazuhiko; Zhao, Yuliang; Sueki, Keisuke
- Journal of the American Chemical Society, Vol. 123, Issue 1
The Smallest Stable Fullerene, M@C 28 (M = Ti, Zr, U): Stabilization and Growth from Carbon Vapor
journal, May 2012
- Dunk, Paul W.; Kaiser, Nathan K.; Mulet-Gas, Marc
- Journal of the American Chemical Society, Vol. 134, Issue 22
Unique Four-Electron Metal-to-Cage Charge Transfer of Th to a C 82 Fullerene Cage: Complete Structural Characterization of Th@ C 3 v (8)-C 82
journal, March 2017
- Wang, Yaofeng; Morales-Martínez, Roser; Zhang, Xingxing
- Journal of the American Chemical Society, Vol. 139, Issue 14
Single crystal structures and theoretical calculations of uranium endohedral metallofullerenes (U@C 2n , 2n = 74, 82) show cage isomer dependent oxidation states for U
journal, January 2017
- Cai, Wenting; Morales-Martínez, Roser; Zhang, Xingxing
- Chemical Science, Vol. 8, Issue 8
U 2 @ I h (7)-C 80 : Crystallographic Characterization of a Long-Sought Dimetallic Actinide Endohedral Fullerene
journal, January 2018
- Zhang, Xingxing; Wang, Yaofeng; Morales-Martínez, Roser
- Journal of the American Chemical Society, Vol. 140, Issue 11
A diuranium carbide cluster stabilized inside a C80 fullerene cage
journal, July 2018
- Zhang, Xingxing; Li, Wanlu; Feng, Lai
- Nature Communications, Vol. 9, Issue 1
Synthesis and Characterization of Non-Isolated-Pentagon-Rule Actinide Endohedral Metallofullerenes U@ C 1 (17418)-C 76 , U@ C 1 (28324)-C 80 , and Th@ C 1 (28324)-C 80 : Low-Symmetry Cage Selection Directed by a Tetravalent Ion
journal, November 2018
- Cai, Wenting; Abella, Laura; Zhuang, Jiaxin
- Journal of the American Chemical Society, Vol. 140, Issue 51
Fullerenes as Nanocontainers That Stabilize Unique Actinide Species Inside: Structures, Formation, and Reactivity
journal, March 2019
- Cai, Wenting; Chen, Chia-Hsiang; Chen, Ning
- Accounts of Chemical Research, Vol. 52, Issue 7
Th@ C 1 (11)-C 86 : an actinide encapsulated in an unexpected C 86 fullerene cage
journal, January 2019
- Wang, Yaofeng; Morales-Martínez, Roser; Cai, Wenting
- Chemical Communications, Vol. 55, Issue 63
Exceptional Chemical Properties of Sc@ C 2 v (9)–C 82 Probed with Adamantylidene Carbene
journal, September 2012
- Hachiya, Makoto; Nikawa, Hidefumi; Mizorogi, Naomi
- Journal of the American Chemical Society, Vol. 134, Issue 37
A Co-Crystal Composed of the Paramagnetic Endohedral Metallofullerene La@C82 and a Nickel Porphyrin with High Electron Mobility
journal, January 2012
- Sato, Satoru; Nikawa, Hidefumi; Seki, Shu
- Angewandte Chemie International Edition, Vol. 51, Issue 7
Where Does the Metal Cation Stay in Gd@ C 2 v (9)-C 82 ? A Single-Crystal X-ray Diffraction Study
journal, April 2012
- Suzuki, Mitsuaki; Lu, Xing; Sato, Satoru
- Inorganic Chemistry, Vol. 51, Issue 9
Infrared Spectra and Quantum Chemical Calculations of the Uranium Carbide Molecules UC and CUC with Triple Bonds
journal, May 2010
- Wang, Xuefeng; Andrews, Lester; Malmqvist, Per-Åke
- Journal of the American Chemical Society, Vol. 132, Issue 24
Laser melting of uranium carbides
journal, March 2009
- Utton, C. A.; De Bruycker, F.; Boboridis, K.
- Journal of Nuclear Materials, Vol. 385, Issue 2
Observation and atomization energies of the gaseous uranium carbides, UC, UC2, UC3, UC4, UC5, and UC6 by high temperature mass spectrometry
journal, January 1979
- Gupta, Satish K.; Gingerich, Karl A.
- The Journal of Chemical Physics, Vol. 71, Issue 7
Thermodynamic properties of nuclear material uranium carbide using density functional theory
journal, November 2015
- Mankad, Venu H.; Jha, Prafulla K.
- Journal of Thermal Analysis and Calorimetry, Vol. 124, Issue 1
A Systematic Theoretical Study of UC 6 : Structure, Bonding Nature, and Spectroscopy
journal, November 2017
- Du, Jiguang; Jiang, Gang
- Inorganic Chemistry, Vol. 56, Issue 22
Interaction of Curved and Flat Molecular Surfaces. The Structures of Crystalline Compounds Composed of Fullerene (C 60 , C 60 O, C 70 , and C 120 O) and Metal Octaethylporphyrin Units
journal, August 1999
- Olmstead, Marilyn M.; Costa, David A.; Maitra, Kalyani
- Journal of the American Chemical Society, Vol. 121, Issue 30
Metalloporphyrin hosts for supramolecular chemistry of fullerenes
journal, January 2007
- Tashiro, Kentaro; Aida, Takuzo
- Chem. Soc. Rev., Vol. 36, Issue 2
Endohedral Fullerenes
journal, May 2013
- Popov, Alexey A.; Yang, Shangfeng; Dunsch, Lothar
- Chemical Reviews, Vol. 113, Issue 8
X-ray Structures of Sc 2 C 2 @C 2 n ( n = 40–42): In-Depth Understanding of the Core–Shell Interplay in Carbide Cluster Metallofullerenes
journal, December 2011
- Kurihara, Hiroki; Lu, Xing; Iiduka, Yuko
- Inorganic Chemistry, Vol. 51, Issue 1
Structure of Tm2 and Tm2C2 encapsulated in low-symmetry C82(Cs(6)) fullerene cage by single crystal X-ray diffraction
journal, April 2014
- Sado, Yuki; Aoyagi, Shinobu; Izumi, Noriko
- Chemical Physics Letters, Vol. 600
A Bent Tb 2 C 2 Cluster Encaged in a C S (6)-C 82 Cage: Synthesis, Isolation and X-ray Crystallographic Study
journal, January 2014
- Liu, Fupin; Wei, Tao; Wang, Song
- Fullerenes, Nanotubes and Carbon Nanostructures, Vol. 22, Issue 1-3
Beyond the Butterfly: Sc 2 C 2 @ C 2 v (9)-C 86 , an Endohedral Fullerene Containing a Planar, Twisted Sc 2 C 2 Unit with Remarkable Crystalline Order in an Unprecedented Carbon Cage
journal, August 2015
- Chen, Chia-Hsiang; Ghiassi, Kamran B.; Cerón, Maira R.
- Journal of the American Chemical Society, Vol. 137, Issue 32
Zigzag Sc 2 C 2 Carbide Cluster inside a [88]Fullerene Cage with One Heptagon, Sc 2 C 2 @ C s (hept)-C 88 : A Kinetically Trapped Fullerene Formed by C 2 Insertion?
journal, September 2016
- Chen, Chia-Hsiang; Abella, Laura; Cerón, Maira R.
- Journal of the American Chemical Society, Vol. 138, Issue 39
Sc 2 C 2 @ D 3 h (14246)-C 74 : A Missing Piece of the Clusterfullerene Puzzle
journal, January 2017
- Wang, Yaofeng; Tang, Qiangqiang; Feng, Lai
- Inorganic Chemistry, Vol. 56, Issue 4
The role of bridging ligands in dinitrogen reduction and functionalization by uranium multimetallic complexes
journal, November 2018
- Falcone, Marta; Barluzzi, Luciano; Andrez, Julie
- Nature Chemistry, Vol. 11, Issue 2
CO 2 and CO/H 2 Conversion to Methoxide by a Uranium(IV) Hydride
journal, April 2019
- Falcone, Marta; Scopelliti, Rosario; Mazzanti, Marinella
- Journal of the American Chemical Society, Vol. 141, Issue 24
The UC Double Bond: Synthesis and Study of Uranium Nucleophilic Carbene Complexes
journal, January 2009
- Cantat, Thibault; Arliguie, Thérèse; Noël, Anne
- Journal of the American Chemical Society, Vol. 131, Issue 3
Uranium(IV) Nucleophilic Carbene Complexes
journal, June 2011
- Tourneux, Jean-Christophe; Berthet, Jean-Claude; Cantat, Thibault
- Organometallics, Vol. 30, Issue 11
Synthesis and Reactivity of a Silylalkyl Double Tuck-in Uranium Metallocene [(η 5 :η 1 -C 5 Me 4 SiMe 2 CH 2 ) 2 U] and its Conversion to Bis(tethered) Metallocenes
journal, December 2009
- Evans, William J.; Siladke, Nathan A.; Ziller, Joseph W.
- Chemistry - A European Journal, Vol. 16, Issue 3
Reduced Uranium Complexes: Synthetic and DFT Study of the Role of π Ligation in the Stabilization of Uranium Species in a Formal Low-Valent State
journal, July 2009
- Korobkov, Ilia; Gorelsky, Serge; Gambarotta, Sandro
- Journal of the American Chemical Society, Vol. 131, Issue 30
Exploring the Uranyl Organometallic Chemistry: From Single to Double Uranium−Carbon Bonds
journal, April 2011
- Tourneux, Jean-Christophe; Berthet, Jean-Claude; Cantat, Thibault
- Journal of the American Chemical Society, Vol. 133, Issue 16
Actinide Metals with Multiple Bonds to Carbon: Synthesis, Characterization, and Reactivity of U(IV) and Th(IV) Bis(iminophosphorano)methandiide Pincer Carbene Complexes
journal, July 2011
- Ma, Guibin; Ferguson, Michael J.; McDonald, Robert
- Inorganic Chemistry, Vol. 50, Issue 14
Double dative bond between divalent carbon(0) and uranium
journal, November 2018
- Su, Wei; Pan, Sudip; Sun, Xiong
- Nature Communications, Vol. 9, Issue 1
Anomalous Compression of D 5 (450)-C 100 by Encapsulating La 2 C 2 Cluster instead of La 2
journal, August 2015
- Cai, Wenting; Bao, Lipiao; Zhao, Shasha
- Journal of the American Chemical Society, Vol. 137, Issue 32
Isolation and Crystallographic Characterization of La 2 C 2 @C s (574)-C 102 and La 2 C 2 @C 2 (816)-C 104 : Evidence for the Top-Down Formation Mechanism of Fullerenes
journal, May 2016
- Cai, Wenting; Li, Fang-Fang; Bao, Lipiao
- Journal of the American Chemical Society, Vol. 138, Issue 20
Stabilization of Giant Fullerenes C 2 (41)-C 90 , D 3 (85)-C 92 , C 1 (132)-C 94 , C 2 (157)-C 96 , and C 1 (175)-C 98 by Encapsulation of a Large La 2 C 2 Cluster: The Importance of Cluster–Cage Matching
journal, January 2017
- Zhao, Shasha; Zhao, Pei; Cai, Wenting
- Journal of the American Chemical Society, Vol. 139, Issue 13
Crystallographic characterization of Y 2 C 2n (2 n = 82, 88–94): direct Y–Y bonding and cage-dependent cluster evolution
journal, January 2019
- Pan, Changwang; Shen, Wangqiang; Yang, Le
- Chemical Science, Vol. 10, Issue 17
Isolation and Structural Characterization of the Endohedral Fullerene Sc3N@C78
journal, April 2001
- Olmstead, Marilyn M.; de Bettencourt-Dias, Ana; Duchamp, James C.
- Angewandte Chemie International Edition, Vol. 40, Issue 7
Ti2S@D3h(24109)-C78: a sulfide cluster metallofullerene containing only transition metals inside the cage
journal, January 2013
- Li, Fang-Fang; Chen, Ning; Mulet-Gas, Marc
- Chemical Science, Vol. 4, Issue 9
Small-bandgap endohedral metallofullerenes in high yield and purity
journal, September 1999
- Stevenson, S.; Rice, G.; Glass, T.
- Nature, Vol. 401, Issue 6748
Metal Atoms Collinear with the Spiro Carbon of 6,6-Open Adducts, M 2 @C 80 (Ad) (M = La and Ce, Ad = Adamantylidene)
journal, January 2008
- Yamada, Michio; Someya, Chika; Wakahara, Takatsugu
- Journal of the American Chemical Society, Vol. 130, Issue 4
Synthesis and Characterization of the D 5 h Isomer of the Endohedral Dimetallofullerene Ce 2 @C 80 : Two-Dimensional Circulation of Encapsulated Metal Atoms Inside a Fullerene Cage
journal, September 2009
- Yamada, Michio; Mizorogi, Naomi; Tsuchiya, Takahiro
- Chemistry - A European Journal, Vol. 15, Issue 37
OLEX2 : a complete structure solution, refinement and analysis program
journal, January 2009
- Dolomanov, Oleg V.; Bourhis, Luc J.; Gildea, Richard J.
- Journal of Applied Crystallography, Vol. 42, Issue 2
Crystal structure refinement with SHELXL
journal, January 2015
- Sheldrick, George M.
- Acta Crystallographica Section C Structural Chemistry, Vol. 71, Issue 1, p. 3-8
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 78, Issue 7
Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999
- Adamo, Carlo; Barone, Vincenzo
- The Journal of Chemical Physics, Vol. 110, Issue 13
Density functional calculations of molecular bond energies
journal, April 1986
- Becke, A. D.
- The Journal of Chemical Physics, Vol. 84, Issue 8
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
journal, June 1986
- Perdew, John P.
- Physical Review B, Vol. 33, Issue 12
Relativistic regular two‐component Hamiltonians
journal, September 1993
- Lenthe, E. van; Baerends, E. J.; Snijders, J. G.
- The Journal of Chemical Physics, Vol. 99, Issue 6
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010
- Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
- The Journal of Chemical Physics, Vol. 132, Issue 15
Effect of the damping function in dispersion corrected density functional theory
journal, March 2011
- Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars
- Journal of Computational Chemistry, Vol. 32, Issue 7
NBO 6.0 : Natural bond orbital analysis program
journal, March 2013
- Glendening, Eric D.; Landis, Clark R.; Weinhold, Frank
- Journal of Computational Chemistry, Vol. 34, Issue 16
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
journal, May 1980
- Roos, Björn O.; Taylor, Peter R.; Sigbahn, Per E. M.
- Chemical Physics, Vol. 48, Issue 2
Quantum electrodynamical corrections to the fine structure of helium
journal, January 1974
- Douglas, Marvin; Kroll, Norman M.
- Annals of Physics, Vol. 82, Issue 1
Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations
journal, August 1985
- Hess, Bernd A.
- Physical Review A, Vol. 32, Issue 2
The generalized Douglas–Kroll transformation
journal, November 2002
- Wolf, Alexander; Reiher, Markus; Hess, Bernd Artur
- The Journal of Chemical Physics, Vol. 117, Issue 20
Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions: I. First row atoms
journal, January 1990
- Widmark, Per-Olof; Malmqvist, Per-�ke; Roos, Bj�rn O.
- Theoretica Chimica Acta, Vol. 77, Issue 5
New relativistic ANO basis sets for actinide atoms
journal, June 2005
- Roos, Björn O.; Lindh, Roland; Malmqvist, Per-Åke
- Chemical Physics Letters, Vol. 409, Issue 4-6
Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set
December 2003
- Roos, Björn O.; Lindh, Roland; Malmqvist, Per-Åke
Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems
journal, December 2016
- Gagliardi, Laura; Truhlar, Donald G.; Li Manni, Giovanni
- Accounts of Chemical Research, Vol. 50, Issue 1
The restricted active space (RAS) state interaction approach with spin–orbit coupling
journal, May 2002
- Malmqvist, Per Åke; Roos, Björn O.; Schimmelpfennig, Bernd
- Chemical Physics Letters, Vol. 357, Issue 3-4
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table : Molcas 8
journal, November 2015
- Aquilante, Francesco; Autschbach, Jochen; Carlson, Rebecca K.
- Journal of Computational Chemistry, Vol. 37, Issue 5
Ab Initio Study of Covalency in the Ground versus Core-Excited States and X-ray Absorption Spectra of Actinide Complexes
journal, September 2018
- Sergentu, Dumitru-Claudiu; Duignan, Thomas J.; Autschbach, Jochen
- The Journal of Physical Chemistry Letters, Vol. 9, Issue 18
Orbitals for Analyzing Bonding and Magnetism of Heavy-Metal Complexes
journal, September 2015
- Autschbach, Jochen
- Comments on Inorganic Chemistry, Vol. 36, Issue 4
Magnetic Properties and Electronic Structure of Neptunyl(VI) Complexes: Wavefunctions, Orbitals, and Crystal-Field Models
journal, May 2014
- Gendron, Frédéric; Páez-Hernández, Dayán; Notter, François-Paul
- Chemistry - A European Journal, Vol. 20, Issue 26