On the highest oxidation states of the actinoids in AnO
DMRG-CASSCF
actinoid tetroxides
electron correlation
heavy elements
oxidation state
Journal
Journal of computational chemistry
ISSN: 1096-987X
Titre abrégé: J Comput Chem
Pays: United States
ID NLM: 9878362
Informations de publication
Date de publication:
30 Jan 2023
30 Jan 2023
Historique:
revised:
18
03
2022
received:
19
01
2022
accepted:
23
03
2022
pubmed:
15
4
2022
medline:
15
4
2022
entrez:
14
4
2022
Statut:
ppublish
Résumé
Actinoid tetroxide molecules AnO
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
190-198Subventions
Organisme : Center for Computational Science and Engineering
Organisme : Guangdong Provincial Key Laboratory of Catalysis
ID : 2020B121201002
Organisme : National Natural Science Foundation of China
ID : 22033005
Organisme : Tsinghua National Laboratory for Information Science and Technology
Informations de copyright
© 2022 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
Références
W. M. Latimer, The Oxidation States of the Elements and their Potentials in Aqueous Solution, Prentice-Hall, New York 1938.
W. B. Jensen, J. Chem. Educ. 2007, 84, 1418.
S. Riedel, in Comprehensive Inorganic Chemistry (Eds: J. Reedijk, K. Poeppelmeier), Elsevier, Amsterdam 2013, p. 187.
(a) P. Karen, Angew. Chem., Int. Ed. 2015, 54, 4716.
(b) P. Karen, P. McArdle, J. Takats, Pure Appl. Chem. 2014, 86, 1017.
(c) P. Karen, P. McArdle, J. Takats, Pure Appl. Chem. 2016, 88, 831.
(a) S. Riedel, M. Kaupp, Angew. Chem., Int. Ed. 2006, 45, 3708.
(b) S. Riedel, M. Kaupp, Inorg. Chem. 2006, 45, 10497.
(a) A. Walsh, A. A. Sokol, J. Buckeridge, D. O. Scanlon, C. R. A. Catlow, Nat. Mater. 2018, 17, 958.
(b) V. Postils, C. Delgado-Alonso, J. M. Luis, P. Salvador, Angew. Chem., Int. Ed. 2018, 57, 10525.
(c) M. Gimferrer, A. Aldossary, P. Salvador, M. Head-Gordon, J. Chem. Theor. Comp. 2022, 18, 309.
(d) P. H.-L. Sit, R. Car, M. H. Cohen, A. Selloni, Inorg. Chem. 2011, 50, 10259.
X. F. Wang, L. Andrews, S. Riedel, M. Kaupp, Angew. Chem., Int. Ed. 2007, 46, 8371.
S. Riedel, M. Kaupp, Coord. Chem. Rev. 2009, 253, 606.
G. J. Wang, M. Zhou, J. T. Goettel, G. J. Schrobilgen, J. Su, J. Li, T. Schlöder, S. Riedel, Nature 2014, 514, 475.
N. Jiang, W. H. E. Schwarz, J. Li, Inorg. Chem. 2015, 54, 7171.
W. J. Evans, Organometallics 2016, 35, 3088.
J. Su, S. Hu, W. Huang, M. Zhou, J. Li, Sci. China Chem. 2016, 59, 442.
D. H. Woen, W. J. Evans, in Handbook on the Physics and Chemistry of Rare Earths, Vol. 50 (Eds: J.-C. G. Bünzli, V. K. Pecharsky), Elsevier, Amsterdam 2016, p. 337.
S. X. Hu, W. L. Li, J. B. Lu, J. L. Bao, H. S. Yu, D. G. Truhlar, J. K. Gibson, J. Marcalo, M. Zhou, S. Riedel, W. H. E. Schwarz, J. Li, Angew. Chem., Int. Ed. 2018, 57, 3242.
Q. N. Zhang, S. X. Hu, H. Qu, J. Su, G. J. Wang, J. B. Lu, M. H. Chen, M. Zhou, J. Li, Angew. Chem., Int. Ed. 2016, 55, 6896.
T.-T. Chen, W.-L. Li, T. Jian, X. Chen, J. Li, L. -S. Wang, Angew. Chem., Int. Ed. 2017, 56, 6916.
S.-X. Hu, J. Jian, J. Su, W. Xu, J. Li, M. Zhou, Chem. Sci. 2017, 8, 4035.
H. Xiao, H.-S. Hu, W. H. E. Schwarz, J. Li, J. Phys. Chem. A. 2010, 114, 8837.
W. Huang, W.-H. Xu, J. Su, W. H. E. Schwarz, J. Li, Inorg. Chem. 2013, 52, 14237.
W. Huang, P. Pyykkö, J. Li, Inorg. Chem. 2015, 54, 8825.
W. Huang, W.-H. Xu, W. H. E. Schwarz, J. Li, Inorg. Chem. 2016, 55, 4616.
J. Su, W.-L. Li, G. V. Lopez, T. Jian, G.-J. Cao, W.-L. Li, W. H. E. Schwarz, L.-S. Wang, J. Li, J. Phys. Chem. A. 2016, 120, 1084.
J. K. Gibson, W. A. de Jong, P. D. Dau, Y. Gong, J. Phys. Chem. A. 2017, 121, 9156.
W. Huang, N. Jiang, W. H. E. Schwarz, P. Yang, J. Li, Chem.-Eur. J. 2017, 23, 10580.
T. W. Hayton, N. Kaltsoyannis, in Experimental and Theoretical Approaches to Actinide Chemistry (Eds: J. K. Gibson, W. A. de Jong), Wiley, Hoboken NJ 2018, p. 181. Chap. 4.
I. Langmuir, J. Am. Chem. Soc. 1991, 41, 868.
J. Su, W.-H. Xu, C.-F. Xu, W. H. E. Schwarz, J. Li, Inorg. Chem. 2013, 52, 9867.
J.-B. Lu, J. Jian, W. Huang, H. Lin, J. Li, M. Zhou, Phys. Chem. Chem. Phys. 2016, 18, 31125.
C.-M. Che, V. W.-W. Yam, Adv. Inorg. Chem. 1992, 39, 233.
Y. Gong, M. Zhou, L. Andrews, T. Schlöder, S. Riedel, Theor. Chem. Acc. 2011, 129, 667.
P. Pyykkö, W.-H. Xu, Chem.-Eur. J. 2015, 21, 9468.
P. Pyykkö, W.-H. Xu, Angew. Chem., Int. Ed. 2015, 54, 1080.
W. Huang, D.-H. Xing, J.-B. Lu, B. Long, W. H. E. Schwarz, J. Li, J. Chem. Theory Comput. 2016, 12, 1525.
P. Pyykkö, Phys. Scr. 1979, 20, 647.
M. Kaupp, J. Comput. Chem. 2007, 28, 320.
J. T. Edsall, Bull. At. Sci. 1976, 32, 26.
A. Pichon, S. Bart, Nat. Chem. 2017, 9, 832.
M. Pepper, B. E. Bursten, Chem. Rev. 1991, 91, 719.
(a) N. H. Anderson, J. Xie, D. Ray, M. Zeller, L. Gagliardi, S. C. Bart, Nat. Chem. 2017, 9, 850.
(b) A. R. Fox, S. C. Bart, K. Meyer, C. C. Cummins, Nature 2008, 455, 341.
M. R. MacDonald, J. E. Bates, J. W. Ziller, F. Furche, W. J. Evans, J. Am. Chem. Soc. 2013, 135, 9857.
P. B. Hitchcock, M. F. Lappert, L. Maron, A. V. Protchenko, Angew. Chem., Int. Ed. 2008, 47, 1488.
G. Meyer, Angew. Chem., Int. Ed. 2014, 53, 3550.
W. J. Evans, Polyhedron 1987, 6, 803.
M. N. Bochkarev, Coord. Chem. Rev. 2004, 248, 835.
W. J. Evans, Coord. Chem. Rev. 2000, 206-207, 263.
J. D. Martin, J. D. Corbett, Angew. Chem., Int. Ed. 1995, 34, 233.
R. S. Ram, P. F. Bernath, J. Chem. Phys. 1996, 104, 6444.
(a) W.-L. Li, T.-T. Chen, W.-J. Chen, J. Li, L.-S. Wang, Nat. Commun. 2021, 12, 6467.
(b) X. Chen, T.-T. Chen, W.-L. Li, J.-B. Lu, L.-J. Zhao, T. Tian, H.-S. Hu, L. S. Wang, J. Li, Inorg. Chem. 2019, 58, 411.
C. T. Palumbo, I. Zivkovic, R. Scopelliti, M. Mazzanti, J. Am. Chem. Soc. 2019, 141, 9827.
T. P. Gompa, A. Ramanathan, N. T. Rice, H. S. Pierre, Dalton Trans. 2020, 49, 15945.
A. R. Willauer, C. T. Palumbo, F. Fadaei-Tirani, I. Zivkovic, S. Douair, I. Maron, M. Mazzanti, J. Am. Chem. Soc. 2020, 142, 5538.
A. R. Willauer, C. T. Palumbo, R. Scopelliti, I. Zivkovic, I. Douair, L. Maron, M. Mazzanti, Angew. Chem., Int. Ed. 2020, 59, 3549.
J. P. Desclaux, Atom. Data. Nucl. Data Tables. 1973, 12, 311.
P. Pyykkö, Y. Zhao, Inorg. Chem. 1991, 30, 3787.
H. Bolvin, U. Wahlgren, O. Gropen, C. Marsden, J. Phys. Chem. A. 2001, 105, 10570.
A. Zaitsevskii, W. H. E. Schwarz, Phys. Chem. Chem. Phys. 2014, 16, 8997.
A. Zaitsevskii, N. S. Mosyagin, A. V. Titov, Y. M. Kiselev, J. Phys. Chem. 2013, 139, 034307.
(a) X. Yu, D.-C. Sergentu, R. Feng, J. Autschbach, Inorg. Chem. 2021, 60, 17744.
(b) D.-C. Sergentu, J. Autschbach, Dalton Trans. 2022, 51, 1754.
(c) D.-C. Sergentu, J. Autschbach, Chem. Sci. 2022, 13, 3194.
B. O. Roos, P. R. Taylor, P. E. M. Sigbahn, Chem. Phys. 1980, 48, 157.
P. E. M. Siegbahn, J. Almlöf, A. Heiberg, B. O. Roos, J. Phys. Chem. 1981, 74, 2384.
K. Andersson, P. A. Malmqvist, B. O. Roos, A. J. Sadlej, K. Wolinski, J. Phys. Chem. 1990, 94, 5483.
P. A. Malmqvist, A. Rendell, B. O. Roos, J. Phys. Chem. 1990, 94, 5477.
K. G. Wilson, Rev. Mod. Phys. 1975, 47(170-186), 773.
(a) S. R. White, Phys. Rev. Lett. 1992, 69, 2863;
(b) Phys. Rev. B 1993, 48, 10345.
S. R. White, R. L. Martin, J. Chem. Phys. 1999, 110, 4127.
Ö. Legeza, J. Röder, B. A. Hess, Mol. Phys. 2003, 101, 2019.
G. K.-L. Chan, M. Kállay, J. Gauss, J. Chem. Phys. 2004, 121, 6110.
Y. Kurashige, G. K.-L. Chan, T. Yanai, Nat. Chem. 2013, 5, 660.
S. Sharma, K. Sivalingam, F. Neese, G. K. L. Chan, Nat. Chem. 2014, 6, 927.
Y. Kurashige, T. Yanai, J. Chem. Phys. 2011, 135, 094104.
S. Guo, M. A. Watson, W. Hu, Q. Sun, G. K. Chan, J. Chem. Theory Comput. 2016, 12, 1583.
L. Freitag, S. Knecht, C. Angeli, M. Reiher, J. Chem. Theory Comput. 2017, 13, 451.
P. Tecmer, K. Boguslawski, Ö. Legeza, M. Reiher, Phys. Chem. Chem. Phys. 2014, 16, 719.
K. Boguslawski, P. Tecmer, G. Barcza, Ö. Legeza, M. Reiher, J. Chem. Theory Comput. 2013, 9, 2959.
K. Boguslawski, P. Tecmer, Int. J. Quantum Chem. 2015, 115, 1289.
C. Adamo, V. Barone, J. Chem. Phys. 1990, 110, 6158.
ADF v2016.106, see: http://www.scm.com (SCM, 2016).
ADF STO basis set database. Available online at http://tc.chem.vu.nl/SCM/DOC/ atomicdata/
E. van Lenthe, E. J. Baerends, J. G. Snijders, J. Chem. Phys. 1993, 99, 4597.
E. van Lenthe, E. J. Baerends, J. G. Snijders, J. Chem. Phys. 1994, 101, 9783.
E. van Lenthe, J. G. Snijders, E. J. Baerends, J. Chem. Phys. 1996, 105, 6505.
E. van Lenthe, A. Ehlers, E.-J. Baerends, J. Chem. Phys. 1999, 110, 8943.
J. Katriel, E. R. Davidson, Proc. Nat. Acad. Sci. 1980, 77, 4403.
Q. Sun, T. C. Berkelbach, N. S. Blunt, G. H. Booth, S. Guo, Z. Li, J. Liu, J. D. McClain, E. R. Sayfutyarova, S. Sharma, S. Wouters, G. K.-L. Chan, WIREs Comput. Mol. Sci. 2018, 8, e1340.
G. K.-L. Chan, S. Sharma, Annu. Rev. Phys. Chem. 2011, 62, 465.
B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, P.-O. Widmark, J. Phys. Chem. A. 2005, 109, 6575.
B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, P.-O. Widmark, J. Phys. Chem. A. 2004, 108, 2851.
W. Liu, Mol. Phys. 2010, 108, 1679.
R. Olivares-Amaya, W. Hu, N. Nakatani, S. Sharma, J. Yang, G. K. Chan, J. Chem. Phys. 2015, 142, 034102.
J. Li, M. Zhou, B. E. Bursten, L. Andrews, Inorg. Chem. 2001, 40, 5448.
M. Zhou, L. Andrews, J. Li, B. E. Bursten, J. Am. Chem. Soc. 1999, 121, 9712.
A. Kerridge, R. Coates, N. Kaltsoyannis, J. Phys. Chem. A. 2009, 113, 2896.
J.-B. Liu, G. P. Chen, W. Huang, D. L. Clark, W. H. E. Schwarz, J. Li, Dalton Trans. 2017, 46, 2542.
(a) C. J. Burns, B. E. Bursten, Commun. Inorg. Chem. 1989, 9, 61.
(b) B. E. Bursten, E. J. Palmer, J. L. Sonnenberg, in Recent Advances in Actinide Science (Eds: I. May, N. D. Bryan, R. Alvares), The Royal Society of Chemistry, London 2006, p. 157.
(c) N. Kaltsoyannis, P. J. Hay, J. Li, J.-P. Blaudeau, B. E. Bursten, in The Chemistry of the Actinide and Transactinide Elements, 3rd ed., 1893-2012 (Eds: L. R. Morss, N. Edelstein, J. Fuger), Springer, Dordrecht 2006.
Z. Wang, J.-B. Lu, X. Dong, Q. Yan, X. Feng, H.-S. Hu, S. Wang, J. Chen, J. Li, C. Xu, J. Am. Chem. Soc. 2022, 144(14), 6383.
G. Frenking, Isr. J. Chem. 2021, 61, 1.