Periodic Trends in Actinyl Thio-Crown Ether Complexes
Abstract
In-cavity complexes and their bonding features between thio-crown (TC) ethers and f-elements are unexplored so far. In this paper, actinyl(VI) (An = U, Np, Pu, Am, and Cm) complexes of TC ethers have been characterized using relativistic density functional theory. The TC ether ligands include tetrathio-12-crown-4 (12TC4), pentathio-15-crown-5 (15TC5), and hexathio-18-crown-6 (18TC6). On the basis of the calculations, it is found that the "double-decker" sandwich structure of AnO2(12TC4)22+ and "side-on" structure AnO2(12TC4)2+ are changed to "insertion" structures for AnO2(15TC5)2+ and AnO2(18TC6)2+ due to increased size of the TC ether ligands. The actinyl monocyclic TC ether complexes are found to exhibit conventional conformations, with typical An-Oactinyl and An-Sliganddistances and angles. Chemical bonding analyses by Weinhold's natural population analysis (NPA), natural localized molecular orbital (NLMO), and energy decomposed analysis (EDA), show that a typical ionic An-Sligand bond with the extent of covalent interaction between the An and S atoms primarily attributable to the degree of radial distribution of the S 3p atomic orbitals. In conclusion, the similarity and difference of the oxo-crown and TC ethers as ligands for actinide coordination chemistry are discussed. As soft S-donor ligands, TC ethers may be candidate ligands for actinide recognition and extraction.
- Authors:
-
[3];
[2]
- Beijing Computational Science Research Center, Beijing (China); Tsinghua Univ., Beijing (China). Dept. of Chemistry and Key Lab. of Organic Optoelectronics & Molecular Engineering of Ministry of Education
- Tsinghua Univ., Beijing (China). Dept. of Chemistry and Key Lab. of Organic Optoelectronics & Molecular Engineering of Ministry of Education
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Center for Actinide Science & Technology (CAST); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Natural Science Foundation of China (NSFC)
- OSTI Identifier:
- 1461132
- Grant/Contract Number:
- AC02-05CH11231; SC0016568; 21433005; 91426302; 21590792; 21701006
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Inorganic Chemistry
- Additional Journal Information:
- Journal Volume: 57; Journal Issue: 5; Journal ID: ISSN 0020-1669
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Hu, Shu-Xian, Liu, Jing-Jing, Gibson, John K., and Li, Jun. Periodic Trends in Actinyl Thio-Crown Ether Complexes. United States: N. p., 2018.
Web. doi:10.1021/acs.inorgchem.7b03277.
Hu, Shu-Xian, Liu, Jing-Jing, Gibson, John K., & Li, Jun. Periodic Trends in Actinyl Thio-Crown Ether Complexes. United States. https://doi.org/10.1021/acs.inorgchem.7b03277
Hu, Shu-Xian, Liu, Jing-Jing, Gibson, John K., and Li, Jun. Mon .
"Periodic Trends in Actinyl Thio-Crown Ether Complexes". United States. https://doi.org/10.1021/acs.inorgchem.7b03277. https://www.osti.gov/servlets/purl/1461132.
@article{osti_1461132,
title = {Periodic Trends in Actinyl Thio-Crown Ether Complexes},
author = {Hu, Shu-Xian and Liu, Jing-Jing and Gibson, John K. and Li, Jun},
abstractNote = {In-cavity complexes and their bonding features between thio-crown (TC) ethers and f-elements are unexplored so far. In this paper, actinyl(VI) (An = U, Np, Pu, Am, and Cm) complexes of TC ethers have been characterized using relativistic density functional theory. The TC ether ligands include tetrathio-12-crown-4 (12TC4), pentathio-15-crown-5 (15TC5), and hexathio-18-crown-6 (18TC6). On the basis of the calculations, it is found that the "double-decker" sandwich structure of AnO2(12TC4)22+ and "side-on" structure AnO2(12TC4)2+ are changed to "insertion" structures for AnO2(15TC5)2+ and AnO2(18TC6)2+ due to increased size of the TC ether ligands. The actinyl monocyclic TC ether complexes are found to exhibit conventional conformations, with typical An-Oactinyl and An-Sliganddistances and angles. Chemical bonding analyses by Weinhold's natural population analysis (NPA), natural localized molecular orbital (NLMO), and energy decomposed analysis (EDA), show that a typical ionic An-Sligand bond with the extent of covalent interaction between the An and S atoms primarily attributable to the degree of radial distribution of the S 3p atomic orbitals. In conclusion, the similarity and difference of the oxo-crown and TC ethers as ligands for actinide coordination chemistry are discussed. As soft S-donor ligands, TC ethers may be candidate ligands for actinide recognition and extraction.},
doi = {10.1021/acs.inorgchem.7b03277},
journal = {Inorganic Chemistry},
number = 5,
volume = 57,
place = {United States},
year = {Mon Feb 12 00:00:00 EST 2018},
month = {Mon Feb 12 00:00:00 EST 2018}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 20 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:
The Chemistry of the Actinide and Transactinide Elements
book, January 2006
- Morss, Lester R.; Edelstein, Norman M.; Fuger, Jean
Quantum mechanical calculation of aqueuous uranium complexes: carbonate, phosphate, organic and biomolecular species
journal, August 2009
- Kubicki, James D.; Halada, Gary P.; Jha, Prashant
- Chemistry Central Journal, Vol. 3, Issue 1
Electronic Structure of Cycloheptatrienyl Sandwich Compounds of Actinides: An(η 7 -C 7 H 7 ) 2 (An = Th, Pa, U, Np, Pu, Am)
journal, September 1997
- Li, Jun; Bursten, Bruce E.
- Journal of the American Chemical Society, Vol. 119, Issue 38
On the Origin of Covalent Bonding in Heavy Actinides
journal, July 2017
- Kelley, Morgan P.; Su, Jing; Urban, Matthew
- Journal of the American Chemical Society, Vol. 139, Issue 29
Does Covalency Increase or Decrease across the Actinide Series? Implications for Minor Actinide Partitioning
journal, June 2012
- Kaltsoyannis, Nikolas
- Inorganic Chemistry, Vol. 52, Issue 7
Oxo-Exchange of Gas-Phase Uranyl, Neptunyl, and Plutonyl with Water and Methanol
journal, December 2013
- Lucena, Ana F.; Odoh, Samuel O.; Zhao, Jing
- Inorganic Chemistry, Vol. 53, Issue 4
Electronic structure and characterization of a uranyl di-15-crown-5 complex with an unprecedented sandwich structure
journal, January 2016
- Hu, Shu-Xian; Gibson, John K.; Li, Wan-Lu
- Chemical Communications, Vol. 52, Issue 86
Electronic Spectra and Excited States of Neptunyl and Its [NpO 2 Cl 4 ] 2– Complex
journal, February 2012
- Su, Jing; Schwarz, W. H. E.; Li, Jun
- Inorganic Chemistry, Vol. 51, Issue 5
Excited States and Luminescent Properties of UO 2 F 2 and Its Solvated Complexes in Aqueous Solution
journal, June 2014
- Su, Jing; Wang, Zheming; Pan, Duoqiang
- Inorganic Chemistry, Vol. 53, Issue 14
Bone as Target Organ for Metals: The Case of f-Elements
journal, April 2012
- Vidaud, Claude; Bourgeois, Damien; Meyer, Daniel
- Chemical Research in Toxicology, Vol. 25, Issue 6
Theoretical investigation on the mechanism and dynamics of oxo exchange of neptunyl( vi ) hydroxide in aqueous solution
journal, January 2015
- Yang, Xia; Chai, Zhifang; Wang, Dongqi
- Physical Chemistry Chemical Physics, Vol. 17, Issue 11
Probing the Electronic Structure and Chemical Bonding in Tricoordinate Uranyl Complexes UO 2 X 3 – (X = F, Cl, Br, I): Competition between Coulomb Repulsion and U–X Bonding
journal, May 2013
- Su, Jing; Dau, Phuong Diem; Qiu, Yi-Heng
- Inorganic Chemistry, Vol. 52, Issue 11
Probing the Electronic Structure and Chemical Bonding of Mono-Uranium Oxides with Different Oxidation States: UO x – and UO x ( x = 3–5)
journal, February 2016
- Su, Jing; Li, Wei-Li; Lopez, Gary V.
- The Journal of Physical Chemistry A, Vol. 120, Issue 7
Relativistically parameterized extended Hueckel calculations. 3. Structure and bonding for some compounds of uranium and other heavy elements
journal, July 1981
- Pyykkoe, P.; Lohr, Lawrence L.
- Inorganic Chemistry, Vol. 20, Issue 7
On the Highest Oxidation States of Metal Elements in MO 4 Molecules (M = Fe, Ru, Os, Hs, Sm, and Pu)
journal, April 2016
- Huang, Wei; Xu, Wen-Hua; Schwarz, W. H. E.
- Inorganic Chemistry, Vol. 55, Issue 9
Solid-Liquid Phase Equilibria of Np(VI) and of U(VI) under Controlled CO2 Partial Pressures
journal, January 1996
- Kato, Yoshiharu; Kimura, Takaumi; Yoshida, Zenko
- Radiochimica Acta, Vol. 74, Issue s1
Tricarbonate complex of hexavalent Am with guanidinium: synthesis and structural characterization of [C(NH 2 ) 3 ] 4 [AmO 2 (CO 3 ) 3 ]·2H 2 O, comparison with [C(NH 2 ) 3 ] 4 [AnO 2 (CO 3 ) 3 ] (An=U, Np, Pu)
journal, November 2011
- Fedosseev, A. M.; Gogolev, A. V.; Charushnikova, I. A.
- Radiochimica Acta, Vol. 99, Issue 11
Electronic structure and magnetic properties of the neptunyl ion
journal, May 1965
- Eisenstein, J. C.; Pryce, M. H. L.
- Journal of Research of the National Bureau of Standards Section A: Physics and Chemistry, Vol. 69A, Issue 3
Theoretical Studies on Hexanuclear Oxometalates [M 6 L 19 ] q − (M = Cr, Mo, W, Sg, Nd, U). Electronic Structures, Oxidation States, Aromaticity, and Stability
journal, July 2015
- Jiang, Ning; Schwarz, W. H. Eugen; Li, Jun
- Inorganic Chemistry, Vol. 54, Issue 15
Quantum Chemical Calculations and Experimental Investigations of Molecular Actinide Oxides
journal, January 2015
- Kovács, Attila; Konings, Rudy J. M.; Gibson, John K.
- Chemical Reviews, Vol. 115, Issue 4
Gas-Phase Energetics of Actinide Oxides: An Assessment of Neutral and Cationic Monoxides and Dioxides from Thorium to Curium †
journal, November 2009
- Marçalo, Joaquim; Gibson, John K.
- The Journal of Physical Chemistry A, Vol. 113, Issue 45
Quasirelativistic Pseudopotential Study of Species Isoelectronic to Uranyl and the Equatorial Coordination of Uranyl
journal, May 1994
- Pyykkoe, Pekka; Li, Jian; Runeberg, Nino
- The Journal of Physical Chemistry, Vol. 98, Issue 18
Theoretical study of UX6 and UO2X2 (X=F, Cl, Br, I)
journal, September 2004
- Kovács, Attila; Konings, Rudy J. M.
- Journal of Molecular Structure: THEOCHEM, Vol. 684, Issue 1-3
Bonding trends across the series of tricarbonato-actinyl anions [(AnO 2 )(CO 3 ) 3 ] 4− (An = U–Cm): the plutonium turn
journal, January 2017
- Liu, Jian-Biao; Chen, Guo P.; Huang, Wei
- Dalton Transactions, Vol. 46, Issue 8
Photoelectron spectroscopy and theoretical studies of gaseous uranium hexachlorides in different oxidation states: UCl6q− (q = 0–2)
journal, April 2015
- Su, Jing; Dau, Phuong D.; Liu, Hong-Tao
- The Journal of Chemical Physics, Vol. 142, Issue 13
Theoretical and experimental study of the vibrational frequencies of UO2 2+ and NpO2 2+ in highly concentrated chloride solutions
journal, July 2014
- Fujii, Toshiyuki; Uehara, Akihiro; Kitatsuji, Yoshihiro
- Journal of Radioanalytical and Nuclear Chemistry, Vol. 303, Issue 1
A Quasi-relativistic Density Functional Theory Study of the Actinyl(VI, V) (An = U, Np, Pu) Complexes with a Six-Membered Macrocycle Containing Pyrrole, Pyridine, and Furan Subunits
journal, August 2015
- Lan, Jian-Hui; Wang, Cong-Zhi; Wu, Qun-Yan
- The Journal of Physical Chemistry A, Vol. 119, Issue 34
Oxidative Nucleophilic Substitution of Hydrogen in the Sapphyrin Dioxouranium(VI) Complex: A Relativistic DFT Study
journal, March 2011
- Shamov, Grigory A.
- Journal of the American Chemical Society, Vol. 133, Issue 12
Umbellate Distortions of the Uranyl Coordination Environment Result in a Stable and Porous Polycatenated Framework That Can Effectively Remove Cesium from Aqueous Solutions
journal, May 2015
- Wang, Yanlong; Liu, Zhiyong; Li, Yuxiang
- Journal of the American Chemical Society, Vol. 137, Issue 19
Synthesis, Metal Ion Complexation and Computational Studies of Thio Oxocrown Ethers
journal, October 2011
- Çiçek, Baki; Yıldız, Ahmet
- Molecules, Vol. 16, Issue 10
Diversity of Chemical Bonding and Oxidation States in MS 4 Molecules of Group 8 Elements
journal, July 2017
- Huang, Wei; Jiang, Ning; Schwarz, W. H. Eugen
- Chemistry - A European Journal, Vol. 23, Issue 44
Actinide speciation in the environment
journal, June 2007
- Choppin, G. R.
- Journal of Radioanalytical and Nuclear Chemistry, Vol. 273, Issue 3
Crown ethers as actinide extractants in acidic aqueous biphasic systems: partitioning behavior in solution and crystallographic analyses of the solid state
journal, October 1994
- Rogers, Robin D.; Bauer, Cary B.; Bond, Andrew H.
- Journal of Alloys and Compounds, Vol. 213-214
Synthesis and structural elucidation of novel uranyl-crown ether compounds isolated from nitric, hydrochloric, sulfuric, and acetic acids
journal, June 1991
- Rogers, Robin D.; Bond, Andrew H.; Hipple, William G.
- Inorganic Chemistry, Vol. 30, Issue 12
Crown Ethers: Sensors for Ions and Molecular Scaffolds for Materials and Biological Models
journal, May 2004
- Gokel, George W.; Leevy, W. Matthew; Weber, Michelle E.
- Chemical Reviews, Vol. 104, Issue 5
Crown Ether Complexes of Uranyl, Neptunyl, and Plutonyl: Hydration Differentiates Inclusion versus Outer Coordination
journal, May 2014
- Gong, Yu; Gibson, John K.
- Inorganic Chemistry, Vol. 53, Issue 11
A green strategy for lithium isotopes separation by using mesoporous silica materials doped with ionic liquids and benzo-15-crown-5
journal, February 2014
- Zhou, Wen; Sun, Xiao-Li; Gu, Lin
- Journal of Radioanalytical and Nuclear Chemistry, Vol. 300, Issue 2
Unusual coordination number and geometry in a potassium 18-crown-6 complex
journal, June 1992
- Doxsee, Kenneth M.; Wierman, Heidi R.; Weakley, Timothy J. R.
- Journal of the American Chemical Society, Vol. 114, Issue 13
Synthesis and structure of the 1:1 uranyl nitrate tetrahydrate-18-crown-6 compound, UO2(NO3)2(H2O)2.2H2O.(18-crown-6). Noncoordination of uranyl by the crown ether
journal, October 1976
- Eller, P. G.; Penneman, R. A.
- Inorganic Chemistry, Vol. 15, Issue 10
Uranium and manganese assembled in a wheel-shaped nanoscale single-molecule magnet with high spin-reversal barrier
journal, November 2012
- Mougel, Victor; Chatelain, Lucile; Pécaut, Jacques
- Nature Chemistry, Vol. 4, Issue 12
Crown ether complexes of actinyls: a computational assessment of AnO 2 (15-crown-5) 2+ (An = U, Np, Pu, Am, Cm)
journal, January 2017
- Hu, Shu-Xian; Li, Wan-Lu; Dong, Liang
- Dalton Transactions, Vol. 46, Issue 36
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
journal, October 1955
- Mulliken, R. S.
- The Journal of Chemical Physics, Vol. 23, Issue 10
Atomic reference energies for density functional calculations
journal, February 1997
- Baerends, E. J.; Branchadell, V.; Sodupe, M.
- Chemical Physics Letters, Vol. 265, Issue 3-5
Rationale for mixing exact exchange with density functional approximations
journal, December 1996
- Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron
- The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985
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
Relativistic total energy using regular approximations
journal, December 1994
- van Lenthe, E.; Baerends, E. J.; Snijders, J. G.
- The Journal of Chemical Physics, Vol. 101, Issue 11
Optimized Slater-type basis sets for the elements 1-118
journal, May 2003
- Van Lenthe, E.; Baerends, E. J.
- Journal of Computational Chemistry, Vol. 24, Issue 9
COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
journal, January 1993
- Klamt, A.; Schüürmann, G.
- J. Chem. Soc., Perkin Trans. 2, Issue 5
Molecular mechanics parameters
journal, January 1994
- Allinger, Norman L.; Zhou, Xuefeng; Bergsma, John
- Journal of Molecular Structure: THEOCHEM, Vol. 312, Issue 1
Bond Orbitals from Chemical Valence Theory
journal, March 2008
- Michalak, Artur; Mitoraj, Mariusz; Ziegler, Tom
- The Journal of Physical Chemistry A, Vol. 112, Issue 9
The determination of molecular structures by density functional theory. The evaluation of analytical energy gradients by numerical integration
journal, January 1988
- Versluis, Louis; Ziegler, Tom
- The Journal of Chemical Physics, Vol. 88, Issue 1
On the Nature of the Agostic Bond between Metal Centers and β-Hydrogen Atoms in Alkyl Complexes. An Analysis Based on the Extended Transition State Method and the Natural Orbitals for Chemical Valence Scheme (ETS-NOCV)
journal, July 2009
- Mitoraj, Mariusz P.; Michalak, Artur; Ziegler, Tom
- Organometallics, Vol. 28, Issue 13
Modified valence indices from the two-particle density matrix
journal, August 1994
- Nalewajski, Roman F.; Mrozek, Janusz
- International Journal of Quantum Chemistry, Vol. 51, Issue 4
Two-electron valence indices from the Kohn-Sham orbitals
journal, January 1997
- Nalewajski, Roman F.; Mrozek, Janusz; Michalak, Artur
- International Journal of Quantum Chemistry, Vol. 61, Issue 3
Charge, bond order and valence in the AB initio SCF theory
journal, May 1983
- Mayer, I.
- Chemical Physics Letters, Vol. 97, Issue 3
Bond Multiplicity in Transition-Metal Complexes: Applications of Two-Electron Valence Indices
journal, August 2008
- Michalak, Artur; DeKock, Roger L.; Ziegler, Tom
- The Journal of Physical Chemistry A, Vol. 112, Issue 31
Natural orbitals for chemical valence as descriptors of chemical bonding in transition metal complexes
journal, September 2006
- Mitoraj, Mariusz; Michalak, Artur
- Journal of Molecular Modeling, Vol. 13, Issue 2
Revealing the Bonding Pattern from the Molecular Electron Density Using Single Exponential Decay Detector: An Orbital-Free Alternative to the Electron Localization Function
journal, July 2012
- de Silva, Piotr; Korchowiec, Jacek; Wesolowski, Tomasz A.
- ChemPhysChem, Vol. 13, Issue 15
Energy‐adjusted a b i n i t i o pseudopotentials for the first row transition elements
journal, January 1987
- Dolg, M.; Wedig, U.; Stoll, H.
- The Journal of Chemical Physics, Vol. 86, Issue 2
Valence basis sets for relativistic energy-consistent small-core actinide pseudopotentials
journal, January 2003
- Cao, Xiaoyan; Dolg, Michael; Stoll, Hermann
- The Journal of Chemical Physics, Vol. 118, Issue 2
Segmented contraction scheme for small-core actinide pseudopotential basis sets
journal, March 2004
- Cao, Xiaoyan; Dolg, Michael
- Journal of Molecular Structure: THEOCHEM, Vol. 673, Issue 1-3
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal, May 1992
- Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J.
- The Journal of Chemical Physics, Vol. 96, Issue 9
Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993
- Becke, Axel D.
- The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988
- Lee, Chengteh; Yang, Weitao; Parr, Robert G.
- Physical Review B, Vol. 37, Issue 2
Reactions of laser-ablated U atoms with (CN) 2 : infrared spectra and electronic structure calculations of UNC, U(NC) 2 , and U(NC) 4 in solid argon
journal, January 2015
- Gong, Yu; Andrews, Lester; Liebov, Benjamin K.
- Chemical Communications, Vol. 51, Issue 18
Infrared Multiphoton Dissociation Spectroscopy of a Gas-Phase Complex of Uranyl and 3-Oxa-Glutaramide: An Extreme Red-Shift of the [O═U═O] 2+ Asymmetric Stretch
journal, March 2015
- Gibson, John K.; Hu, Han-Shi; Van Stipdonk, Michael J.
- The Journal of Physical Chemistry A, Vol. 119, Issue 14
Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
journal, September 1988
- Reed, Alan E.; Curtiss, Larry A.; Weinhold, Frank
- Chemical Reviews, Vol. 88, Issue 6
Natural population analysis
journal, July 1985
- Reed, Alan E.; Weinstock, Robert B.; Weinhold, Frank
- The Journal of Chemical Physics, Vol. 83, Issue 2
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
journal, January 1980
- Krishnan, R.; Binkley, J. S.; Seeger, R.
- The Journal of Chemical Physics, Vol. 72, Issue 1
Design and Synthesis of Macrocyclic Ligands and Their Complexes of Lanthanides and Actinides
journal, March 1995
- Alexander, V.
- Chemical Reviews, Vol. 95, Issue 2
Crown ether adducts of light alkali metal triphenylsilyls: synthesis, structure and hydrosilylation catalysis
journal, January 2014
- Leich, Valeri; Lamberts, Kevin; Spaniol, Thomas P.
- Dalton Trans., Vol. 43, Issue 38
Additive Covalent Radii for Single-, Double-, and Triple-Bonded Molecules and Tetrahedrally Bonded Crystals: A Summary
journal, September 2014
- Pyykkö, Pekka
- The Journal of Physical Chemistry A, Vol. 119, Issue 11
Covalency in AnCp4 (An = Th–Cm): a comparison of molecular orbital, natural population and atoms-in-molecules analyses
journal, January 2010
- Tassell, Matthew J.; Kaltsoyannis, Nikolas
- Dalton Transactions, Vol. 39, Issue 29
Bis(arene) Actinide Sandwich Complexes, (η 6 -C 6 H 3 R 3 ) 2 An: Linear or Bent?
journal, November 1999
- Li, Jun; Bursten, Bruce E.
- Journal of the American Chemical Society, Vol. 121, Issue 43
Molecular recognition of calixarene-based host molecules
journal, April 1989
- Shinkai, Seiji
- Journal of Inclusion Phenomena and Molecular Recognition in Chemistry, Vol. 7, Issue 2
Bonding Trends Traversing the Tetravalent Actinide Series: Synthesis, Structural, and Computational Analysis of An IV ( Ar acnac) 4 Complexes (An = Th, U, Np, Pu; Ar acnac = Ar N C(Ph)CHC(Ph) O ; Ar = 3,5- t Bu 2 C 6 H 3 )
journal, July 2012
- Schnaars, David D.; Gaunt, Andrew J.; Hayton, Trevor W.
- Inorganic Chemistry, Vol. 51, Issue 15
Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus Experiment
journal, May 2010
- Infante, Ivan; Kovacs, Attila; Macchia, Giovanni La
- The Journal of Physical Chemistry A, Vol. 114, Issue 19
Transuranic Computational Chemistry
journal, November 2017
- Kaltsoyannis, Nikolas
- Chemistry - A European Journal, Vol. 24, Issue 12
Bonded-atom fragments for describing molecular charge densities
journal, January 1977
- Hirshfeld, F. L.
- Theoretica Chimica Acta, Vol. 44, Issue 2
A charge analysis derived from an atomic multipole expansion
journal, January 2000
- Swart, Marcel; van Duijnen, Piet Th.; Snijders, Jaap G.
- Journal of Computational Chemistry, Vol. 22, Issue 1
Relativistic Density Functional Theory Study of Dioxoactinide(VI) and -(V) Complexation with Alaskaphyrin and Related Schiff-Base Macrocyclic Ligands
journal, August 2006
- Shamov, Grigory A.; Schreckenbach, Georg
- The Journal of Physical Chemistry A, Vol. 110, Issue 30
Works referencing / citing this record:
Theoretical studies on the oxidation states and electronic structures of actinide-borides: AnB 12 (An = Th–Cm) clusters
journal, January 2018
- Hu, Shu-Xian; Chen, Mingyang; Ao, Bingyun
- Physical Chemistry Chemical Physics, Vol. 20, Issue 37
Prediction of high bond-order metal–metal multiple-bonds in heterobimetallic 3d–4f/5f complexes [TM–M{N( o -[NCH 2 P(CH 3 ) 2 ]C 6 H 4 ) 3 }] (TM = Cr, Mn, Fe; M = U, Np, Pu, and Nd)
journal, January 2019
- Hu, Shu-Xian; Lu, Erli; Liddle, Stephen T.
- Dalton Transactions, Vol. 48, Issue 34
Electronic Structure and Chemical Bonding of [AmO2(H2O)n]2+/1+
journal, October 2018
- Hu, Shu-Xian; Liu, Hai-Tao; Liu, Jing-Jing
- ACS Omega, Vol. 3, Issue 10