Insight into the structure and intrinsic stability of the Keggin and Wells-Dawson neutral cages

The structure and stability of the neutral cages (M 12O 36 and M 18O 54, M=Mo and W) of the Keggin and Wells-Dawson anions have been investigated at the level of density functional theory. These neutral cages can be viewed topologically as polyhedra containing triangles ( f 3) and squares ( f 4). Th...

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Published inJournal of molecular structure. Theochem Vol. 755; no. 1; pp. 119 - 126
Main Authors Zhang, Fu-Qiang, Wu, Hai-Shun, Cao, Dong-Bo, Zhang, Xian-Ming, Li, Yong-Wang, Jiao, Haijun
Format Journal Article
LanguageEnglish
Published Elsevier B.V 30.11.2005
Subjects
DFT
Polyoxometalate Cage
Stability
Topology
DFT
Stability
Topology
Polyoxometalate Cage
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Summary:The structure and stability of the neutral cages (M 12O 36 and M 18O 54, M=Mo and W) of the Keggin and Wells-Dawson anions have been investigated at the level of density functional theory. These neutral cages can be viewed topologically as polyhedra containing triangles ( f 3) and squares ( f 4). The relative stability of these polyhedra is determined by the location and separation of the f 3, and the α-Keggin cage without fused triangles (N 33=0) is, therefore, more stable than the β isomer with N 33=3. This rule is also applicable to the Wells-Dawson cages. The structures and stabilities of these neutral cages mimic those of fullerenes within the framework of isolated pentagon rule.
ISSN:0166-1280
1872-7999
DOI:10.1016/j.theochem.2005.08.005