A Relativistic DFT Study of Mixed Oxo-Imido Uranium Complexes of Polypyrrolic Macrocycle: Structure, Vibrational Spectrum and Oxo/Imido Exchange Reaction
- Corresponding author: Guo Yuanru, guoyrnefu@163.com Pan Qingjiang, panqjitc@163.com
Citation: Zhao Siwei, Zhong Yuxi, Guo Yuanru, Zhang Hongxing, Pan Qingjiang. A Relativistic DFT Study of Mixed Oxo-Imido Uranium Complexes of Polypyrrolic Macrocycle: Structure, Vibrational Spectrum and Oxo/Imido Exchange Reaction[J]. Acta Chimica Sinica, ;2016, 74(8): 683-688. doi: 10.6023/A16060294
Hayton, T. W. Nat. Chem. 2013, 5, 451.
doi: 10.1038/nchem.1643
Arnold, P. L.; Patel, D.; Wilson, C.; Love, J. B. Nature 2008, 451, 315.
doi: 10.1038/nature06467
Arnold, P. L.; Blake, A. J.; Wilson, C.; Love, J. B. Inorg. Chem. 2004, 43, 8206.
doi: 10.1021/ic0487070
Arnold, P. L.; Patel, D.; Blake, A. J.; Wilson, C.; Love, J. B. J. Am. Chem. Soc. 2006, 128, 9610.
doi: 10.1021/ja0634167
Hayton, T. W.; Boncella, J. M.; Scott, B. L.; Palmer, P. D.; Batista, E. R.; Hay, P. J. Science 2005, 310, 1941.
doi: 10.1126/science.1120069
Hayton, T. W.; Boncella, J. M.; Scott, B. L.; Batista, E. R.; Hay, P. J. J. Am. Chem. Soc. 2006, 128, 10549.
doi: 10.1021/ja0629155
Spencer, L. P.; Yang, P.; Scott, B. L.; Batista, E. R.; Boncella, J. M. J. Am. Chem. Soc. 2008, 130, 2930.
doi: 10.1021/ja7107454
Hayton, T. W.; Boncella, J. M.; Scott, B. L.; Batista, E. R. J. Am. Chem. Soc. 2006, 128, 12622.
doi: 10.1021/ja064400j
Laikov, D. N.; Ustynyuk, Y. A. Russ. Chem. Bull. 2005, 54, 820.
doi: 10.1007/s11172-005-0329-x
Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
doi: 10.1103/PhysRevLett.77.3865
Baerends, E. J.; Ziegler, T.; Autschbach, J.; Bashford, D.; Bérces, A.; Bickelhaupt, F. M.; Bo, C.; Boerrigter, P. M.; Cavallo, L.; Chong, D. P.; Deng, L.; Dickson, R. M.; Ellis, D. E.; van Faassen, M.; Fan, L.; Fischer, T. H.; Fonseca Guerra, C.; Franchini, M.; Ghysels, A.; Giammona, A.; van Gisbergen, S. J. A.; Götz, A. W.; Groeneveld, J. A.; Gritsenko, O. V.; Grüning, M.; Gusarov, S.; Harris, F. E.; van den Hoek, P.; Jacob, C. R.; Jacobsen, H.; Jensen, L.; Kaminski, J. W.; van Kesse, G.; Kootstra, F.; Kovalenko, A.; Krykunov, M. V.; van Lenthe, E.; McCormack, D. A.; Michalak, A.; Mitoraj, M.; Morton, S. M.; Neugebauer, J.; Nicu, V. P.; Noodleman, L.; Osinga, V. P.; Patchkovskii, S.; Pavanello, M.; Philipsen, P. H. T.; Post, D.; Pye, C. C.; Ravenek, W.; Rodríguez, J. I.; Ros, P.; Schipper, P. R. T.; van Schoot, H.; Schreckenbach, G.; Seldenthuis, J. S.; Seth, M.; Snijders, J. G.; Solà, M.; Swart, M.; Swerhone, D.; te Velde, G.; Vernooijs, P.; Versluis, L.; Visscher, L.; Visser, O.; Wang, F.; Wesolowski, T. A.; van Wezenbeek, E. M.; Wiesenekker, G.; Wolff, S. K.; Woo, T. K.; Yakovlev, A. L. ADF2014.06, SCM, Theoretical Chemistry, Vrije Universiteit: Amsterdam, The Netherlands, 2014.
Klamt, A.; Jonas, V.; Burger, T.; Lohrenz, J. C. W. J. Phys. Chem. A 1998, 102, 5074.
doi: 10.1021/jp980017s
Yao, J.; Zheng, X.-J.; Pan, Q.-J.; Schreckenbach, G. Inorg. Chem. 2015, 54, 5438.
doi: 10.1021/acs.inorgchem.5b00483
Guo, Y.-R.; Wu, Q.; Odoh, S. O.; Schreckenbach, G.; Pan, Q.-J. Inorg. Chem. 2013, 52, 9143.
doi: 10.1021/ic401440w
van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1993, 99, 4597.
doi: 10.1063/1.466059
Xiong, Z.; Chen, Q.; Zheng, X.; Wei, X. Acta Chim. Sinica 2005, 63, 572.
Zhang, Y.; Ma, X.; Zhang, X.; Lei, M. Acta Chim. Sinica 2016, 74, 340.
doi: 10.6023/A15120781
Yang, Y.; Zhang, Q.; Shi, J.; Fu, Y. Acta Chim. Sinica 2016, 74, 422.
doi: 10.6023/A15110736
John, G. H.; May, I.; Sarsfield, M. J.; Steele, H. M.; Collison, D.; Helliwell, M.; McKinney, J. D. Dalton Trans. 2004, 734.
Natrajan, L.; Burdet, F.; Pecaut, J.; Mazzanti, M. J. Am. Chem. Soc. 2006, 128, 7152.
doi: 10.1021/ja0609809
Berthet, J. C.; Nierlich, M.; Ephritikhine, M. Chem. Commun. 2004, 870.
Berthet, J. C.; Nierlich, M.; Ephritikhine, M. Dalton Trans. 2004, 2814.
Anderson, N. H.; Yin, H.; Kiernicki, J. J.; Fanwick, P. E.; Schelter, E. J.; Bart, S. C. Angew. Chem., Int. Ed. 2015, 54, 9386.
doi: 10.1002/anie.201503771
Wang, X.; Andrews, L.; Vlaisavljevich, B.; Gagliardi, L. Inorg. Chem. 2011, 50, 3826.
doi: 10.1021/ic2003244
Arney, D. S. J.; Burns, C. J. J. Am. Chem. Soc. 1995, 117, 9448.
doi: 10.1021/ja00142a011
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