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Structure and dynamics of the Cr(III) ion in aqueous solution: Ab initio QM/MM molecular dynamics simulation

✍ Scribed by Chinapong Kritayakornupong; Kristof Plankensteiner; Bernd M. Rode

Publisher
John Wiley and Sons
Year
2004
Tongue
English
Weight
202 KB
Volume
25
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

Structural and dynamical properties of the Cr(III) ion in aqueous solution have been investigated using a combined ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation. The hydration structure of Cr(III) was determined in terms of radial distribution functions, coordination numbers, and angular distributions. The QM/MM simulation gives coordination numbers of 6 and 15.4 for the first and second hydration shell, respectively. The first hydration shell is kinetically very inert but by no means rigid and variations of the first hydration shell geometry lead to distinct splitting in the vibrational spectra of Cr(H~2~O). A mean residence time of 22 ps was obtained for water ligands residing in the second hydration shell, which is remarkably shorter than the experimentally estimated value. The hydration energy of βˆ’1108 Β± 7 kcal/mol, obtained from the QM/MM simulation, corresponds well to the experimental hydration enthalpy value. Β© 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1576–1583, 2004

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