Density Functional Theory Studies on the Structures and Water-Exchange Reactions of Aqueous Al(III)–Oxalate Complexes

Density Functional ◽

Water Exchange ◽

Exchange Reactions ◽

Functional Theory ◽

Oxalate Complexes

Density functional theory studies on the solvent effects in Al(H2O)63+ water-exchange reactions: the number and arrangement of outer-sphere water molecules

Physical Chemistry Chemical Physics ◽

10.1039/c7cp07311a ◽

2018 ◽

Vol 20 (10) ◽

pp. 7342-7350 ◽

Cited By ~ 3

Author(s):

Li Liu ◽

Jing Zhang ◽

Shaonan Dong ◽

Fuping Zhang ◽

Ye Wang ◽

...

Keyword(s):

Solvent Effects ◽

Density Functional ◽

Water Exchange ◽

Outer Sphere ◽

Water Molecules ◽

Exchange Reactions ◽

Functional Theory ◽

The One

The most representative pathway with Nm′ = 6 for the water-exchange reactions in Al(H2O)63+ is obtained by the “One-by-one” method.

Water Exchange Reactions and Hydrolysis of Hydrated Titanium(III) Ions. A Density Functional Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp9918508 ◽

1999 ◽

Vol 103 (48) ◽

pp. 9899-9905 ◽

Cited By ~ 39

Author(s):

Michael Hartmann ◽

Timothy Clark ◽

Rudi van Eldik

Keyword(s):

Density Functional ◽

Water Exchange ◽

Exchange Reactions ◽

Functional Theory ◽

Hydrolysis Of ◽

Hydrated Titanium

Density Functional Theory Study on Aqueous Aluminum−Fluoride Complexes: Exploration of the Intrinsic Relationship between Water-Exchange Rate Constants and Structural Parameters for Monomer Aluminum Complexes

Environmental Science & Technology ◽

10.1021/es102872h ◽

2011 ◽

Vol 45 (1) ◽

pp. 288-293 ◽

Cited By ~ 12

Author(s):

Xiaoyan Jin ◽

Zhaosheng Qian ◽

Bangmei Lu ◽

Wenjing Yang ◽

Shuping Bi

Keyword(s):

Density Functional ◽

Water Exchange ◽

Structural Parameters ◽

Aluminum Fluoride ◽

Functional Theory ◽

Water Exchange Rate ◽

Fluoride Complexes ◽

Aqueous Aluminum

Hydration and Water Exchange of Zinc(II) Ions. Application of Density Functional Theory

Journal of the American Chemical Society ◽

10.1021/ja970483f ◽

1997 ◽

Vol 119 (33) ◽

pp. 7843-7850 ◽

Cited By ~ 96

Author(s):

Michael Hartmann ◽

Timothy Clark ◽

Rudi van Eldik

Keyword(s):

Density Functional ◽

Water Exchange ◽

Effects of the Zeolite Framework on the Adsorptions and Hydrogen-Exchange Reactions of Unsaturated Aliphatic, Aromatic, and Heterocyclic Compounds in ZSM-5 Zeolite: A Combination of Perturbation Theory (MP2) and a Newly Developed Density Functional Theory (M06-2X) in ONIOM Scheme

Langmuir ◽

10.1021/la901841w ◽

2009 ◽

Vol 25 (22) ◽

pp. 12990-12999 ◽

Cited By ~ 65

Author(s):

Bundet Boekfa ◽

Saowapak Choomwattana ◽

Pipat Khongpracha ◽

Jumras Limtrakul

Keyword(s):

Perturbation Theory ◽

Heterocyclic Compounds ◽

Density Functional ◽

Hydrogen Exchange ◽

Zeolite A ◽

Exchange Reactions ◽

Zeolite Framework ◽

Theoretical Study of the Water Exchange Reaction on Divalent Zinc Ion using Density Functional Theory

Journal of Molecular Modeling ◽

10.1007/s0089460020354.894 ◽

1996 ◽

Vol 2 (9) ◽

pp. 354-357 ◽

Cited By ~ 15

Author(s):

Michael Hartmann ◽

Timothy Clark ◽

Rudi van Eldik

Keyword(s):

Exchange Reaction ◽

Density Functional ◽

Water Exchange ◽

Theoretical Study ◽

Zinc Ion ◽

Discrimination of σ-Bond Metathesis Pathways in H/D Exchange Reactions on [(SiO)3ZrH]: A Density Functional Theory Study

ChemPhysChem ◽

10.1002/cphc.200200495 ◽

2003 ◽

Vol 4 (6) ◽

pp. 608-611 ◽

Cited By ~ 22

Author(s):

Christophe Copéret ◽

Annie Grouiller ◽

Jean-Marie Basset ◽

Henry Chermette

Keyword(s):

Density Functional ◽

Exchange Reactions ◽

A Density-Functional Theory Based Study on the16O/18O-Exchange Reactions of the Prototype Iron-Oxygen Compounds FeO+ and FeOH+ with H218O in the Gas Phase

Chemistry - A European Journal ◽

10.1002/(sici)1521-3765(20000515)6:10<1789::aid-chem1789>3.0.co;2-o ◽

2000 ◽

Vol 6 (10) ◽

pp. 1789-1796 ◽

Cited By ~ 18

Author(s):

Susanne Bärsch ◽

Detlef Schröder ◽

Helmut Schwarz

Keyword(s):

Gas Phase ◽

Density Functional ◽

Exchange Reactions ◽

Toward the Prediction of Water Exchange Rates in Magnetic Resonance Imaging Contrast Agents: A Density Functional Theory Study

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.5b01728 ◽

2015 ◽

Vol 119 (24) ◽

pp. 6436-6445 ◽

Cited By ~ 37

Author(s):

Martín Regueiro-Figueroa ◽

Carlos Platas-Iglesias

Keyword(s):

Magnetic Resonance Imaging ◽

Magnetic Resonance ◽

Exchange Rates ◽

Density Functional ◽

Water Exchange ◽

Magnetic Resonance Imaging Contrast

Resonance Imaging ◽

Functional Theory ◽

Density Functional Theory Studies on the Real and Apparent Water-Exchange Reaction Kinetics of Al3+ in Aqueous Solution

ACS Earth and Space Chemistry ◽

10.1021/acsearthspacechem.9b00174 ◽

2019 ◽

Vol 3 (10) ◽

pp. 2315-2322

Author(s):

Shaonan Dong ◽

Jing Zhang ◽

Xiaohan Yuan ◽

Shuping Bi

Keyword(s):

Aqueous Solution ◽

Reaction Kinetics ◽

Exchange Reaction ◽

Density Functional ◽

Water Exchange ◽

Functional Theory ◽

The Real ◽

Kinetics Of