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Distorted five-fold coordination of Cu2+ (aq) from a Car-Parrinello molecular dynamics simulation
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
2005 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 7, no 15, 2874-2880 p.Article in journal (Refereed) Published
Abstract [en]

The solvation shell structure and dynamics of a single Cu2+ ion in a periodic box with 32 water molecules under ambient conditions has been investigated using Car-Parrinello molecular dynamics simulations in a time-window of 18 ps. Five-fold coordination with four equidistant equatorial water molecules at 2.00 angstrom and one axial water molecule at 2.45 angstrom from the Cu2+ ion is found. A hole without water molecules is found on the opposite side of the axial water. The ion-water bonding character for the equatorial water molecules is different from that of the axial water molecules, as shown by a localized orbital analysis of the electronic structure. Moreover, the calculated OD stretching vibrational band for the equatorial water molecules lies ca. 175 cm(-1) below the axial-water band, in good agreement with experimental data. The equatorial-water band lies below, and the axial-water band above, the pure liquid D2O band, also in agreement with experimental data.

Place, publisher, year, edition, pages
2005. Vol. 7, no 15, 2874-2880 p.
Keyword [en]
absorption fine-structure, hydrated copper(ii) ion, transition-metal ions, x-ray-diffraction, ab-initio, aqueous-solution, liquid water, supercritical conditions, magnetic-resonance, first principles
Identifiers
URN: urn:nbn:se:kth:diva-14922ISI: 000230596900022OAI: oai:DiVA.org:kth-14922DiVA: diva2:332963
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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