scholarly journals Structure and water exchange dynamics of hydrated oxo halo ions in aqueous solution using QMCF MD simulation, large angle X-ray scattering and EXAFS

2015 ◽  
Vol 44 (4) ◽  
pp. 1816-1828 ◽  
Author(s):  
Lars Eklund ◽  
Tomas S. Hofer ◽  
Ingmar Persson

The structure and water exchange dynamics of the hydrated oxo halo ions in aqueous solution, studied by QMCF MD simulation and experimental X-ray methods, show that they are all structure breakers, thus the hydrogen bonding between the ion and surrounding water molecules is weaker than between water molecules in pure water.

2014 ◽  
Vol 43 (33) ◽  
pp. 12711-12720 ◽  
Author(s):  
Lars Eklund ◽  
Tomas S. Hofer ◽  
Alexander K. H. Weiss ◽  
Andreas O. Tirler ◽  
Ingmar Persson

Experimental and simulation data of the thiosulfate ion show large similarities in hydration structure and mechanism with the sulfate ion but with weaker hydration of the terminal sulfur atom in thiosulfate.


1986 ◽  
Vol 41 (11) ◽  
pp. 1325-1329 ◽  
Author(s):  
Georg Johansson ◽  
Ruggero Caminiti

The structure in aqueous solution of the hydrated tungstade and molybdate ions WO42- and MoO42- has been derived from large angle X-ray scattering measurements using MoO42- as an isomorphous substituent for WO42- The W(Mo)-O bond lengths are 1.786 Å and do not differ from those found in crystal structures. A fairly well-defined hydration shell of about 12 water molecules surrounds the XO42- ions at a W(Mo)-H2O distance of 4.06 Å.


1998 ◽  
Vol 37 (26) ◽  
pp. 6675-6683 ◽  
Author(s):  
Patric Lindqvist-Reis ◽  
Adela Muñoz-Páez ◽  
Sofia Díaz-Moreno ◽  
Sidhartha Pattanaik ◽  
Ingmar Persson ◽  
...  

1992 ◽  
Vol 46 ◽  
pp. 1177-1182 ◽  
Author(s):  
Michael C. Read ◽  
Magnus Sandström ◽  
Antonio de la Hoz ◽  
Johan Springborg ◽  
Markku R. Sundberg ◽  
...  

1978 ◽  
Vol 32a ◽  
pp. 407-414 ◽  
Author(s):  
Georg Johansson ◽  
Lage Pettersson ◽  
Nils Ingri ◽  
Elina Näsäkkälä ◽  
Otto Bastiansen ◽  
...  

1981 ◽  
Vol 36 (10) ◽  
pp. 1062-1066
Author(s):  
Ruggero Caminiti

The X-Ray scattering of a 2 M aqueous solution CdSO4 has been measured at 9 and 62 °C in a “Θ-Θ” transmission arrangement with a plane-parallel liquid sample. The experimental distribution curves show main peaks at about 1.5, 2.3, 2.8, 3.5, and 4.35 Å. The 3.5 A peak reveals the formation of inner sphere cadmium-sulphate complexes Cd(H2O)6-z(OSO3)z+2-2z, in which oxygens from sulphate groups substitute z water molecules of the hydrated Cd(H2O)62+ ions. Least squares refinements of the i(s) curves are consistent with a structural unit in which the sulphate tetrahedron shares a corner with one cadmium octahedron with Cd-O-S angle of 133 deg. The average number (z) of coordinated sulphate ions increases with increasing temperature.


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