PMID- 27077844
OWN - NLM
STAT- MEDLINE
DCOM- 20161216
LR  - 20240325
IS  - 1422-0067 (Electronic)
IS  - 1422-0067 (Linking)
VI  - 17
IP  - 4
DP  - 2016 Apr 11
TI  - Exploring the Interaction Natures in Plutonyl (VI) Complexes with Topological 
      Analyses of Electron Density.
PG  - 414
LID - 10.3390/ijms17040414 [doi]
LID - 414
AB  - 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.
FAU - Du, Jiguang
AU  - Du J
AD  - College of Physical Science and Technology, Sichuan University, Chengdu 610064, 
      China. dujg@scu.edu.cn.
FAU - Sun, Xiyuan
AU  - Sun X
AD  - College of Sciences, Sichuan Agricultural University, Ya'an 625014, China. 
      sunxy@sicau.edu.cn.
FAU - Jiang, Gang
AU  - Jiang G
AD  - Institutes of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, 
      China. gjiang@scu.edu.cn.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20160411
PL  - Switzerland
TA  - Int J Mol Sci
JT  - International journal of molecular sciences
JID - 101092791
RN  - 0 (Ligands)
RN  - 0 (Organometallic Compounds)
RN  - 059QF0KO0R (Water)
RN  - 53023GN24M (Plutonium)
SB  - IM
MH  - Electrons
MH  - Ligands
MH  - Models, Molecular
MH  - Molecular Conformation
MH  - Organometallic Compounds/*chemistry
MH  - Plutonium/*chemistry
MH  - Quantum Theory
MH  - Water/chemistry
PMC - PMC4848887
OTO - NOTNLM
OT  - NCI
OT  - QTAIM
OT  - chemical bondings
OT  - plutonyl complexes
EDAT- 2016/04/15 06:00
MHDA- 2016/12/17 06:00
PMCR- 2016/04/01
CRDT- 2016/04/15 06:00
PHST- 2015/11/15 00:00 [received]
PHST- 2016/01/13 00:00 [revised]
PHST- 2016/01/15 00:00 [accepted]
PHST- 2016/04/15 06:00 [entrez]
PHST- 2016/04/15 06:00 [pubmed]
PHST- 2016/12/17 06:00 [medline]
PHST- 2016/04/01 00:00 [pmc-release]
AID - ijms17040414 [pii]
AID - ijms-17-00414 [pii]
AID - 10.3390/ijms17040414 [doi]
PST - epublish
SO  - Int J Mol Sci. 2016 Apr 11;17(4):414. doi: 10.3390/ijms17040414.