Exploring the Interaction Natures in Plutonyl (VI) Complexes with Topological Analyses of Electron Density
College of Physical Science and Technology, Sichuan University, Chengdu 610064, China
College of Sciences, Sichuan Agricultural University, Ya′an 625014, China
Institutes of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
These authors contributed equally to this work.
Author to whom correspondence should be addressed.
Academic Editor: Francesc Illas
Received: 15 November 2015 / Revised: 13 January 2016 / Accepted: 15 January 2016 / Published: 11 April 2016
The interaction natures between Pu and different ligands in several plutonyl (VI) complexes are investigated by performing topological analyses of electron density. The geometrical structures in both gaseous and aqueous phases are obtained with B3LYP functional, and are generally in agreement with available theoretical and experimental results when combined with all-electron segmented all-electron relativistic contracted (SARC) basis set. The Pu–
bond orders show significant linear dependence on bond length and the charge of oxygen atoms in plutonyl moiety. The closed-shell interactions were identified for Pu-Ligand bonds in most complexes with quantum theory of atoms in molecules (QTAIM) analyses. Meanwhile, we found that some Pu–Ligand bonds, like Pu–OH−
, show weak covalent. The interactive nature of Pu–ligand bonds were revealed based on the interaction quantum atom (IQA) energy decomposition approach, and our results indicate that all Pu–Ligand interactions is dominated by the electrostatic attraction interaction as expected. Meanwhile it is also important to note that the quantum mechanical exchange-correlation contributions can not be ignored. By means of the non-covalent interaction (NCI) approach it has been found that some weak and repulsion interactions existed in plutonyl(VI) complexes, which can not be distinguished by QTAIM, can be successfully identified.
This is an open access article distributed under the Creative Commons Attribution License
which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
Share & Cite This Article
MDPI and ACS Style
Du, J.; Sun, X.; Jiang, G. Exploring the Interaction Natures in Plutonyl (VI) Complexes with Topological Analyses of Electron Density. Int. J. Mol. Sci. 2016, 17, 414.
Du J, Sun X, Jiang G. Exploring the Interaction Natures in Plutonyl (VI) Complexes with Topological Analyses of Electron Density. International Journal of Molecular Sciences. 2016; 17(4):414.
Du, Jiguang; Sun, Xiyuan; Jiang, Gang. 2016. "Exploring the Interaction Natures in Plutonyl (VI) Complexes with Topological Analyses of Electron Density." Int. J. Mol. Sci. 17, no. 4: 414.
Show more citation formats
Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.
[Return to top]
For more information on the journal statistics, click here
Multiple requests from the same IP address are counted as one view.