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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

Perić, Berislav ; Planinić, Pavica ; Požek, Miroslav ; Bosiočić, Marko ; Gautier Régis Solid state NMR investigation of two niobium clusters: [Nb6Br12(H2O)6][HgBr4]•12H2O and Nb6Cl12(H2O)4(OH)2]•4H2O // The twentieth Croatian-Slovenian crystallographic meeting - CSCM20, Book of Abstracts and Programme / Cetina, Mario ; Matković-Čalogović, Dubravka ; Popović, Stanko et al. (ur.). Zagreb: Hrvatska akademija znanosti i umjetnosti (HAZU) ; Hrvatska Kristalografska Zajednica, 2011. str. 33-33

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

Povezanost rada

Fizika, Kemija