The hydration properties of Eu(II) and Eu(III): An ab initio quantum mechanical molecular dynamics study

被引：13

作者：

Canaval, Lorenz R. ^{[1
]}

Rode, Bernd M. ^{[1
]}

机构：

[1] Univ Innsbruck, Inst Gen Inorgan & Theoret Chem, Theoret Chem Div, A-6020 Innsbruck, Austria

来源：

CHEMICAL PHYSICS LETTERS | 2015年 / 618卷

关键词：

ELECTRONIC POPULATION ANALYSIS; ABSORPTION FINE-STRUCTURE; AQUEOUS-SOLUTION; QMCF-MD; CHLORIDE SOLUTIONS; WAVE FUNCTIONS; AQUA ION; WATER; SIMULATIONS; LIQUIDS;

D O I：

10.1016/j.cplett.2014.10.060

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A comparison of the hydration characteristics of di- and trivalent europium ions in aqueous solution is presented. The established quantum mechanical charge-field molecular dynamics (QMCF-MD) approach yielded two 30 ps simulations. Significant differences among the two species were found in the Eu-O radial distribution functions, both in good agreement with experiments. The first shell coordination numbers of 8.1 and 8.9 were observed for Eu(II) and Eu(III), respectively. The mean residence time of first shell ligands differ by more than one order of magnitude, the divalent ion's hydration shell being more flexible, which is underlined by a weak ion-water bond strength. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：78 / 82

页数：5

共 50 条

[1] The hydration properties of Gd(III) and Tb(III): An ab initio quantum mechanical molecular dynamics study
Canaval, Lorenz R.
Passler, Peter P.
Rode, Bernd M.
CHEMICAL PHYSICS LETTERS, 2015, 625 : 116 - 120
[2] The lanthanoid hydration properties beyond the 'Gadolinium Break': Dysprosium (III) and holmium (III), an ab initio quantum mechanical molecular dynamics study
Tirler, Andreas O.
Passler, Peter P.
Rode, Bernd M.
CHEMICAL PHYSICS LETTERS, 2015, 635 : 120 - 126
[3] The Hydration Structure of Sn(II): An ab initio Quantum Mechanical Charge Field Molecular Dynamics Study
Lim, Len Herald V.
Hofer, Thomas S.
Pribil, Andreas B.
Rode, Bernd M.
JOURNAL OF PHYSICAL CHEMISTRY B, 2009, 113 (13): : 4372 - 4378
[4] Al(III) hydration revisited. An ab initio quantum mechanical charge field molecular dynamics study
Hofer, Thomas S.
Randolf, Bernhard R.
Rode, Bernd M.
JOURNAL OF PHYSICAL CHEMISTRY B, 2008, 112 (37): : 11726 - 11733
[5] Hydration of the cyanide ion: an ab initio quantum mechanical charge field molecular dynamics study
Moin, Syed Tarique
Hofer, Thomas S.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014, 16 (47) : 26075 - 26083
[6] STRUCTURE OF IRIDIUM(III) HYDRATION BASED ON AB INITIO QUANTUM MECHANICAL CHARGE FIELD MOLECULAR DYNAMICS SIMULATIONS
Iswanto, Ponco
Armunanto, Ria
Pranowo, Harno D.
INDONESIAN JOURNAL OF CHEMISTRY, 2010, 10 (03) : 352 - 356
[7] Structural and dynamical properties of Co(III) in aqueous solution:: Ab initio quantum mechanical/molecular mechanical molecular dynamics simulation
Kritayakornupong, C
Plankensteiner, K
Rode, BM
JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (12): : 6068 - 6072
[8] Hydration of iron-porphyrins: ab initio quantum mechanical charge field molecular dynamics simulation study
Moin, Syed Tarique
Hofer, Thomas S.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 19 (45) : 30822 - 30833
[9] Structural and Dynamical Aspects of the Unsymmetric Hydration of Sb(III): An ab initio Quantum Mechanical Charge Field Molecular Dynamics Simulation
Lim, Len Herald V.
Bhattacharjee, Anirban
Asam, S. Sikander
Hofer, Thomas S.
Randolf, Bernhard R.
Rode, Bernd M.
INORGANIC CHEMISTRY, 2010, 49 (05) : 2132 - 2140
[10] Ab initio molecular dynamics study of the hydration of the formohydroxamate anion
Leung, Kevin
BIOPHYSICAL CHEMISTRY, 2006, 124 (03) : 222 - 228

← 1 2 3 4 5 →