Abstract
The structure of ClO-3M+ ion pairs (M = Li, Na) has been examined with the aid of ab initio molecular orbital calculations. The calculations support recent experimental findings that ClO-3 M ion paris have C3v rather than Cs configurations. Results from these studies also show that the metal cation prefers to coordinate at the base of the chlorate anion pyramidal structure along the C3 axis. Calculated vibrational frequencies, intensities, isotopic frequency shifts, and isotopic substituted frequency and intensity patterns render support to this conclusion. New vibrational assignments of observed and some unassignable bands from previous matrix-isolation and molten gas phase spectroscopic studies of ClO-3M+ ion pairs are provided.
| Original language | English |
|---|---|
| Pages (from-to) | 339-345 |
| Number of pages | 7 |
| Journal | Chemical Physics |
| Volume | 114 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - 15 Jun 1987 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
Cite this
Structural and spectral consequences of ion pairing II. a theoretical study of CIO-3Li+ and ClO-3Na+. / Francisco, J. S.; Williams, I. H.
In: Chemical Physics, Vol. 114, No. 3, 15.06.1987, p. 339-345.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Structural and spectral consequences of ion pairing II. a theoretical study of CIO-3Li+ and ClO-3Na+
AU - Francisco, J. S.
AU - Williams, I. H.
PY - 1987/6/15
Y1 - 1987/6/15
N2 - The structure of ClO-3M+ ion pairs (M = Li, Na) has been examined with the aid of ab initio molecular orbital calculations. The calculations support recent experimental findings that ClO-3 M ion paris have C3v rather than Cs configurations. Results from these studies also show that the metal cation prefers to coordinate at the base of the chlorate anion pyramidal structure along the C3 axis. Calculated vibrational frequencies, intensities, isotopic frequency shifts, and isotopic substituted frequency and intensity patterns render support to this conclusion. New vibrational assignments of observed and some unassignable bands from previous matrix-isolation and molten gas phase spectroscopic studies of ClO-3M+ ion pairs are provided.
AB - The structure of ClO-3M+ ion pairs (M = Li, Na) has been examined with the aid of ab initio molecular orbital calculations. The calculations support recent experimental findings that ClO-3 M ion paris have C3v rather than Cs configurations. Results from these studies also show that the metal cation prefers to coordinate at the base of the chlorate anion pyramidal structure along the C3 axis. Calculated vibrational frequencies, intensities, isotopic frequency shifts, and isotopic substituted frequency and intensity patterns render support to this conclusion. New vibrational assignments of observed and some unassignable bands from previous matrix-isolation and molten gas phase spectroscopic studies of ClO-3M+ ion pairs are provided.
UR - http://www.scopus.com/inward/record.url?scp=23944514100&partnerID=8YFLogxK
U2 - 10.1016/0301-0104(87)85047-4
DO - 10.1016/0301-0104(87)85047-4
M3 - Article
VL - 114
SP - 339
EP - 345
JO - Advances in Chemical Physics
JF - Advances in Chemical Physics
SN - 0301-0104
IS - 3
ER -