Next Article in Journal
Fidelity in Animal Modeling: Prerequisite for a Mechanistic Research Front Relevant to the Inflammatory Incompetence of Acute Pediatric Malnutrition
Next Article in Special Issue
Linear and Branched PEIs (Polyethylenimines) and Their Property Space
Previous Article in Journal
GL-1196 Suppresses the Proliferation and Invasion of Gastric Cancer Cells via Targeting PAK4 and Inhibiting PAK4-Mediated Signaling Pathways
Previous Article in Special Issue
Optical Absorption Spectra and Electronic Properties of Symmetric and Asymmetric Squaraine Dyes for Use in DSSC Solar Cells: DFT and TD-DFT Studies
Article Menu
Issue 4 (April) cover image

Export Article

Open AccessArticle
Int. J. Mol. Sci. 2016, 17(4), 414; doi:10.3390/ijms17040414

Exploring the Interaction Natures in Plutonyl (VI) Complexes with Topological Analyses of Electron Density

1,* , 2,†
and
3,†
1
College of Physical Science and Technology, Sichuan University, Chengdu 610064, China
2
College of Sciences, Sichuan Agricultural University, Ya′an 625014, China
3
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
(This article belongs to the Special Issue Chemical Bond and Bonding 2016)
View Full-Text   |   Download PDF [3619 KB, uploaded 11 April 2016]   |  

Abstract

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– O y l 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. View Full-Text
Keywords: plutonyl complexes; chemical bondings; QTAIM; NCI plutonyl complexes; chemical bondings; QTAIM; NCI
Figures

Figure 1

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).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed 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.

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.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top