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Molecular structure and vibrational spectra of dithionite ion by ab initio calculations

✍ Scribed by Jerzy Leszczynski; Michael C. Zerner

Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
419 KB
Volume
159
Category
Article
ISSN
0009-2614

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✦ Synopsis

The structure of the dithionite ion, S2 O:-, is examined using quantum chemical calculations. These studies strongly suggest that only the C2,, (trans) isomer is stable in solution. The CZv (cis) form reported in NazSZ0,.2Hz0 is stabilized by crystal forces. The calculated vibrational spectrum of the CIh form is in excellent agreement with that observed in aqueous solution. Taking into account the negative frequency calculated for the Ca, structure yields a calculated spectrum in good agreement with that observed for the crystal.

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