Alkali-Driven Disassembly and Reassembly of Molecular Niobium Oxide in Water

Alkali counterions for polyoxometalate (POM) clusters control solubility with distinct periodic trends, but evidence for alkali control over speciation is ambiguous. Here we show that a simple Nb-POM, [Nb10O28]6– ({Nb10}), converts to oligomers of (HxNb24O72)(24–x)– ({Nb24}) upon adding only alkali chloride salts, even in buffered neutral solutions.

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Please use this identifier to cite or link to this collection: doi:10.19061/iochem-bd-1-88

This dataset derived results are published in:

Manuscript title: Alkali-Driven Disassembly and Reassembly of Molecular Niobium Oxide in Water

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.8b05015

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg/metastable1h2o_without_alkali NB10_opt_CHSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--2753.71908515; Eh
thumbnail.jpeg/metastable1h2o_without_alkali NB10_opt_BHSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--2753.70537047; Eh
thumbnail.jpeg/metastable1h2o_without_alkali NB10_opt_DHSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--2753.72069476; Eh
thumbnail.jpeg/mechanism_without_alkali NB10_opt_EHCHSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--2830.09060341; Eh
thumbnail.jpeg/mechanism_without_alkali NB10_opt_EHFHSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--2830.06806704; Eh
thumbnail.jpeg/metastable1h2o_with_cesium NB10_Cs_C1_CDOWN_freqSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--2874.32441530; Eh
thumbnail.jpeg/metastable1h2o_with_cesium NB10_Cs_C2_CDOWN_freqSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--2874.33229960; Eh
thumbnail.jpeg/metastable1h2o_with_cesium NB10_CS_C2_BCLOSE_freqSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--2874.33497294; Eh
thumbnail.jpeg/metastable1h2o_with_cesium NB10_CS_C2_BOPEN_freqSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--2874.32496260; Eh
thumbnail.jpeg/metastable1h2o_with_cesium NB10_Cs_C1_BOPEN_freqSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--2874.32705193; Eh
thumbnail.jpeg/metastable1h2o_with_cesium NB10_Cs_C2_EH_freqSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--2874.34314768; Eh
thumbnail.jpeg/metastable1h2o_with_cesium NB10_Cs_C1_EH_freqSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--2874.33514109; Eh
thumbnail.jpeg/metastable1h2o_with_cesium NB10_Cs_C1_BCLOSE_freqSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--2874.32138345; Eh
thumbnail.jpeg/positionsp1p2p3 NB10_Rb_opt_freq_pos3_raSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--2701.42999437; Eh
thumbnail.jpeg/positionsp1p2p3 NB10_K_opt_freq_pos1_raSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--2705.65132226; Eh
thumbnail.jpeg/positionsp1p2p3 NB10_Rb_opt_freq_pos1_raSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--2701.43091856; Eh
thumbnail.jpeg/positionsp1p2p3 NB10_Rb_opt_freq_pos2_raSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--2701.43239168; Eh
thumbnail.jpeg/positionsp1p2p3 NB10_Li_opt_freq_pos2_ra_spSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--2684.86205068; Eh
thumbnail.jpeg/positionsp1p2p3 NB10_Li_opt_freq_pos2_raSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--2684.86205068; Eh
thumbnail.jpeg/positionsp1p2p3 NB10_Li_opt_freq_pos3_raSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--2684.84691913; Eh
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