Characterization of structure and dynamics of an aqueous scandium(iii) ion by an extended ab initio QM/MM molecular dynamics simulation
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Author list: Vchirawongkwin V., Kritayakornupong C., Tongraar A., Rode B.M.
Publisher: Royal Society of Chemistry
Publication year: 2012
Journal: Dalton Transactions (1477-9226)
Volume number: 41
Issue number: 38
Start page: 11889
End page: 11897
Number of pages: 9
ISSN: 1477-9226
eISSN: 1477-9234
Languages: English-Great Britain (EN-GB)
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Abstract
Hydration structure and dynamics of an aqueous Sc(iii) solution were characterized by means of an extended ab initio quantum mechanical/molecular dynamical (QM/MM) molecular dynamics simulation at Hartree-Fock level. A monocapped trigonal prismatic structure composed of seven water molecules surrounding scandium(iii) ion was proposed by the QM/MM simulation including the quantum mechanical effects for the first and second hydration shells. The mean Sc(iii)-O bond length of 2.14 ล was identified for six prism water molecules with one capping water located at around 2.26 ล, reproducing well the X-ray diffraction data. The Sc(iii)-O stretching frequency of 432 cm-1 corresponding to a force constant of 130 N m-1, evaluated from the enlarged QM/MM simulation, is in good agreement with the experimentally determined value of 430 cm-1 (128 N m-1). Various water exchange processes in the second hydration shell of the hydrated Sc(iii) ion predict a mean ligand residence time of 7.3 ps. ฉ 2012 The Royal Society of Chemistry.
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