On the electronic structure of giant polyoxometalates: Mo132vs. W72Mo60.
The molecular and electronic structure of the spherical Keplerates [{(Mo(VI))Mo(VI)(5)O(21)}(12)(Mo(V)(2)O(4))(30)](12-) (Mo(132)) and [{(W(VI))W(VI)(5)O(21)}(12)(Mo(V)(2)O(4))(30)](12-) (W(72)Mo(60)) has been determined, for the first time, using first-principles density functional theory (DFT) based methods including solvent effects. Computed geometric parameters are in very good agreement with X-ray data, whereas the electronic structure reveals the archetypal nature of polyoxometalates.
Institute of Chemical Research of Catalonia (ICIQ), 43007 Tarragona, Spain. cbo@iciq.es
Carles
C
Bo
Pere
P
Miró