TY - JOUR
T1 - Coordination and solvation of V + with ammonia molecules
T2 - Infrared photodissociation spectroscopy of V +(NH 3) n (n = 4-8)
AU - Koga, Nobuhiro
AU - Ohashi, Kazuhiko
AU - Furukawa, Kazuki
AU - Imamura, Toshitaka
AU - Judai, Ken
AU - Nishi, Nobuyuki
AU - Sekiya, Hiroshi
N1 - Funding Information:
This work was supported in part by the Joint Studies Program (2010) of the Institute for Molecular Science and by the Grant-in-Aid for Scientific Research on Priority Area (477) ‘Molecular Science for Supra Functional Systems–Development of Advanced Methods for Exploring Elementary Processes’ (No. 19056005) and for Scientific Research (C) (No. 22550016) of the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan.
PY - 2012/6/29
Y1 - 2012/6/29
N2 - The V +(NH 3) n ions with n = 4-8 are studied by infrared (IR) photodissociation spectroscopy in the NH-stretch region with the aid of density functional theory calculations. The calculations predict a square-planar coordination of V + for the n = 4 ion. In the IR spectra of n ≥ 5, red-shifted features emerge in the 3050-3300 cm -1 region; overall spectral features agree well with those predicted for isomers with the square-planar coordination. A 6-coordinated isomer of n = 6 is computed to be more stable than the square-planar structures, but the latter are actually observed in the experiment.
AB - The V +(NH 3) n ions with n = 4-8 are studied by infrared (IR) photodissociation spectroscopy in the NH-stretch region with the aid of density functional theory calculations. The calculations predict a square-planar coordination of V + for the n = 4 ion. In the IR spectra of n ≥ 5, red-shifted features emerge in the 3050-3300 cm -1 region; overall spectral features agree well with those predicted for isomers with the square-planar coordination. A 6-coordinated isomer of n = 6 is computed to be more stable than the square-planar structures, but the latter are actually observed in the experiment.
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U2 - 10.1016/j.cplett.2012.04.053
DO - 10.1016/j.cplett.2012.04.053
M3 - Article
AN - SCOPUS:84862680473
SN - 0009-2614
VL - 539-540
SP - 1
EP - 6
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -