electronic properties of polyoxometalates: electron and proton affinity of mixed-addenda keggin and...

2002 Theory Theory C 1000 Electronic Properties of Polyoxometalates: Electron and Proton Affinity of Mixed-Addenda Keggin and Wells—Dawson Anions. — The redox properties and basicity of the external oxygen sites in polyoxometalates with nonequivalent addenda metals are analyzed using DFT calculations on a series of mixed Keggin [SiW 9 M 3 O 40 ] n- (M: Mo, V, Nb) and Wells—Dawson anions [P 2 M 18 O 62 ] 6- (M: W, Mo) and [P 2 O 62 ] m- (M 1 : W, Mo; M 2 : W, Mo, V). The energy and composition of the low- est unoccupied orbitals determine the redox properties of a polyoxometalate. When a Mo 6+ substitutes one W 6+ in the 1:12 tungstate, the energy of the LUMO decreases and the cluster is more easily reduced. The basicity scale: OV 2 > OMo 2 > OW 2 > OV > OW > OMo is established. — (LOPEZ, X.; BO, C.; POBLET*, J. M.; J. Am. Chem. Soc. 124 (2002) 42, 12574-12582; Dep. Quim. Fis. Inorg., Univ. Rovira Virgili, E-43005 Tarragona, Spain; Eng.) — W. Pewestorf 02- 002 M 1 15 M 2 3

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Page 1: Electronic Properties of Polyoxometalates: Electron and Proton Affinity of Mixed-Addenda Keggin and Wells—Dawson Anions

2002 Theory

TheoryC 1000 Electronic Properties of Polyoxometalates: Electron and Proton Affinity of

Mixed-Addenda Keggin and Wells—Dawson Anions. — The redox properties and basicity of the external oxygen sites in polyoxometalates with nonequivalent addenda metals are analyzed using DFT calculations on a series of mixed Keggin [SiW9M3O40]n- (M: Mo, V, Nb) and Wells—Dawson anions [P2M18O62]6- (M: W, Mo) and [P2 O62]m- (M1: W, Mo; M2: W, Mo, V). The energy and composition of the low-est unoccupied orbitals determine the redox properties of a polyoxometalate. When a Mo6+ substitutes one W6+ in the 1:12 tungstate, the energy of the LUMO decreases and the cluster is more easily reduced. The basicity scale: OV2 > OMo2 > OW2 > OV > OW > OMo is established. — (LOPEZ, X.; BO, C.; POBLET*, J. M.; J. Am. Chem. Soc. 124 (2002) 42, 12574-12582; Dep. Quim. Fis. Inorg., Univ. Rovira Virgili, E-43005 Tarragona, Spain; Eng.) — W. Pewestorf

02- 002

M115 M2

Anions 120108105251-phpapp02

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