Solid state NMR investigation of two niobium clusters: [Nb6Br12(H2O)6][HgBr4]•12H2O and Nb6Cl12(H2O)4(OH)2]•4H2O (CROSBI ID 574510)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa
Podaci o odgovornosti
Perić, Berislav ; Planinić, Pavica ; Požek, Miroslav ; Bosiočić, Marko ; Gautier Régis
engleski
Solid state NMR investigation of two niobium clusters: [Nb6Br12(H2O)6][HgBr4]•12H2O and Nb6Cl12(H2O)4(OH)2]•4H2O
A significant part of niobium chemistry is devoted to investigations of compounds containing edge-bridged cluster units [(Nb6Xi12)La6] (Xi = Cl−, Br− ; La = Cl−, Br−, H2O, etc.). Although a limited number of 93Nb solid state NMR studies exist, such data are missing for cluster compounds. We have chosen two compounds of known structures: [Nb6Br12(H2O)6][HgBr4]•12H2O1 (1) and [Nb6Cl12(H2O)4(OH)2]•4H2O2 (2) to obtain referent solid state NMR data for [Nb6Br12]2+ and [Nb6Cl12]2+ cluster units, respectively. Such data are important in further investigation of mixed chloride/bromide clusters, especially when the samples are not of a good enough quality for the single-crystal X-ray diffraction study. According to the positions of non-hydrogen atoms in the structure of 1, hydrogen atoms were added to complete the nearest possible hydrogen bonds.3 In the structure of 2, hydrogen atoms were added according to the literature model.2 Both structures were optimized by the CASTEP program, 4 using built-in ultrasoft pseudopotentials and DFT (PBE functional). Solid state NMR parameters were calculated on such optimized structures by the CASTEP-NMR program, 4 using the GIPAW-DFT approach and the same pseudopotentials and functional. A very good agreement between experimentally determined and calculated NMR parameters was achieved for the quadrupole coupling constant Cq and the asymmetry parameter ηQ, especially for cubic compound 1.
ssNMR; niobium; clusters
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Podaci o prilogu
33-33.
2011.
objavljeno
Podaci o matičnoj publikaciji
The twentieth Croatian-Slovenian crystallographic meeting - CSCM20, Book of Abstracts and Programme
Cetina, Mario ; Matković-Čalogović, Dubravka ; Popović, Stanko ; Skoko, Željko ; Štefanić, Zoran ; Višnjevac, Aleksandar
Zagreb: Hrvatska akademija znanosti i umjetnosti (HAZU) ; Hrvatska Kristalografska Zajednica
Podaci o skupu
The twentieth Croatian-Slovenian crystallographic meeting - CSCM20
predavanje
15.06.2011-19.06.2011
Baška, Hrvatska