Coordination and solvation of copper ion: Infrared photodissociation spectroscopy of Cu+(NH3)n (n = 3-8)

Kazuya Inoue, Kazuhiko Ohashi, Takuro Iino, Ken Judai, Nobuyuki Nishi, Hiroshi Sekiya

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Abstract

Coordination and solvation structures of the Cu+(NH 3)n ions with n = 3-8 are studied by infrared photodissociation spectroscopy in the NH-stretch region with the aid of density functional theory calculations. Hydrogen bonding between NH3 molecules is absent for n = 3, indicating that all NH3 molecules are bonded directly to Cu+ in a tri-coordinated form. The first sign of hydrogen bonding is detected at n = 4 through frequency reduction and intensity enhancement of the infrared transitions, implying that at least one NH 3 molecule is placed in the second solvation shell. The spectra of n = 4 and 5 suggest the coexistence of multiple isomers, which have different coordination numbers (2, 3, and 4) or different types of hydrogen-bonding configurations. With increasing n, however, the di-coordinated isomer is of growing importance until becoming predominant at n = 8. These results signify a strong tendency of Cu+ to adopt the twofold linear coordination, as in the case of Cu+(H2O)n.

Original languageEnglish
Pages (from-to)4793-4802
Number of pages10
JournalPhysical Chemistry Chemical Physics
Volume9
Issue number34
DOIs
Publication statusPublished - Aug 28 2007

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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