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Quantum mechanical/molecular mechanical simulations of the Tl(III) ion in water

✍ Scribed by Viwat Vchirawongkwin; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode

Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
879 KB
Volume
28
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

Classical molecular dynamics (MD) and combined quantum mechanical/molecular mechanical (QM/MM) MD simulations have been performed to investigate the structural and dynamical properties of the Tl(III) ion in water. A six‐coordinate hydration structure with a maximum probability of the TlO distance at 2.21 Å was observed, which is in good agreement with X‐ray data. The librational and vibrational spectra of water molecules in the first hydration shell are blue‐shifted compared with those of pure liquid water, and the TlO stretching force constant was evaluated as 148 Nm^−1^. Both structural and dynamical properties show a distortion of the first solvation shell structure. The second shell ligands' mean residence time was determined as 12.8 ps. The Tl(III) ion can be classified as “structure forming” ion; the calculated hydration energy of −986 ± 9 kcal mol agrees well with the experimental value of −986 kcal mol. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007

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