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Theoretical Studies on MXO4 (M=Li, Na, K and X=F, Cl, Br, I) Salt Ion Pairs
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  • Theoretical Studies on MXO4 (M=Li, Na, K and X=F, Cl, Br, I) Salt Ion Pairs
  • Theoretical Studies on MXO4 (M=Li, Na, K and X=F, Cl, Br, I) Salt Ion Pairs
저자명
Rashid. Mohammad Harun Or,Ghosh. Manik Kumer,Choi. Cheol-Ho
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2010년|31권 8호|pp.2215-2218 (4 pages)
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대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

The series of alkali metal perhalogenates, $MXO_4$ (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-$O_1$ 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 $MXO_4$ 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.