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THE GEOMETRIES AND PROTON TRANSFER OF HYDRATED DIVALENT LEAD ION CLUSTERS [n]2+(n = 1-17).
- Source :
-
Journal of Theoretical & Computational Chemistry . Oct2012, Vol. 11 Issue 5, p1149-1164. 16p. - Publication Year :
- 2012
-
Abstract
- The low-lying candidates of hydrated divalent lead ion clusters [n]2+ with up to n = 17 have been extensively studied by using density functional theory (DFT) at B3LYP level. The optimized structures show that for n = 5-13 the lowest-energy structures prefer tetracoordinate with hemi-directed geometries, while the best candidates with n = 14-17 are hexacoordinate with holo-directed geometries, which is just consistent with the experimental observation. Furthermore, the origin of hemi-directed and holo-directed geometries has been revealed. It is found that in the hemi-directed geometries, the lone pair orbital has p character and fewer electrons are transferred from the water molecules to the ion. Contrarily, in the holo-directed geometries, the lone pair orbital has little or no p character and more electrons are transferred to the ion. On the other hand, the proton transfer reactions of the [n]2+(n = 2, 4, 8) complexes have been examined, from which the predicted products of these complexes are in good agreement with the experimental observation. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 02196336
- Volume :
- 11
- Issue :
- 5
- Database :
- Academic Search Index
- Journal :
- Journal of Theoretical & Computational Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 83183633
- Full Text :
- https://doi.org/10.1142/S0219633612500769