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Density Functional Theory Studies on Copper Phenanthroline Complexes

✍ Scribed by Robertazzi, Arturo; Magistrato, Alessandra; de Hoog, Paul; Carloni, Paolo; Reedijk, Jan


Book ID
120823812
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
242 KB
Volume
46
Category
Article
ISSN
0020-1669

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By using density functional ab initio techniques the equilibrium structure, binding energy, and electronic distribution were determined for [X(H 2 O) n ] +k . Specifically, when X = H, Li, and Na, k = +1 and when k = +2, X = Be and Mg. In all cases the number of water molecules varies from one throu