title: Coordination and solvation of copper ion: infrared photodissociation spectroscopy of Cu(+)(NH(3))(n) (n = 3-8).
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 NH(3) molecules is absent for n = 3, indicating that all NH(3) 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(+)(H(2)O)(n).
authors: Department of Molecular Chemistry, Graduate School of Sciences, Kyushu University, Hakozaki, Fukuoka, 812-8581, Japan.
authors: Kazuya
authors: K
authors: Inoue
authors: Kazuhiko
authors: K
authors: Ohashi
authors: Takuro
authors: T
authors: Iino
authors: Ken
authors: K
authors: Judai
authors: Nobuyuki
authors: N
authors: Nishi
authors: Hiroshi
authors: H
authors: Sekiya
mesh_terms: D000465:Algorithms; D000641:Ammonia / Q000737:chemistry* / Q000528:radiation effects; D003198:Computer Simulation; D003300:Copper / Q000737:chemistry* / Q000528:radiation effects; D007259:Infrared Rays; D007477:Ions; D008956:Models, Chemical; D008958:Models, Molecular; D012997:Solvents / Q000737:chemistry* / Q000528:radiation effects; D013055:Spectrophotometry, Infrared / Q000379:methods*
chemical_list: D007477:Ions; D012997:Solvents; D000641:Ammonia; D003300:Copper