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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 31, Number 8
BKCSDE 31(8)
August 20, 2010 

Theoretical Studies on MXO4 (M=Li, Na, K and X=F, Cl, Br, I) Salt Ion Pairs
Mohammad Harun Or Rashid, Manik Kumer Ghosh, Cheol Ho Choi*
Bidentate, Tridentate, Ion pair, Alkali metal perhalogenate
The series of alkali metal perhalogenates, MXO4 (M=Li, Na, K and X=F, Cl, Br, I) were theoretically studied with the help of MP2 methods. Bidentate as well as tridentate structures were found to be stable minima. The bidentate structures are becoming preferred as the size of halogen increases and as the size of metal decreases. Geometrically, the M-O and M-X distances of both bidentate and tridentate structures, increase with the size of metal. Generally, the M-O1 distances of tridentate forms are longer than the corresponding distances of bidentate forms, while the M-X distances of tridentate forms show the opposite trend. Similarly, the X-O bonds increase with the size of halogens except MFO4 pairs, where the X-O bonds are unusually long due to the enhanced oxygen-oxygen repulsions. In short, the relative energetics as well as the geometrical parameters are found to be strongly dependent on halogen and metal elements.
2215 - 2218
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