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Quantum mechanical/molecular mechanical simulations of the Tl(III) ion in water
Author(s) -
Vchirawongkwin Viwat,
Hofer Thomas S.,
Randolf Bernhard R.,
Rode Bernd M.
Publication year - 2007
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20486
Subject(s) - solvation shell , molecular dynamics , solvation , chemistry , ion , molecule , force constant , quantum , shell (structure) , hydration energy , thermodynamics , computational chemistry , materials science , physics , organic chemistry , quantum mechanics , composite material
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 TlO 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 TlO 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