Successive Protonation of Decaniobate, [$ Nb_{10} %$ O_{28} $]6−: Electronic Properties and Spectra

Decaniobate is a polyoxoniobate considered in photocatalytic studies lacking more detailed electronic transition data. Moreover, its stability in aqueous solution depends on the pH and little is known regarding the protonation of this polyanion. Hence, this electronic structure study based on Densit...
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Autor*in:	Steffler, Fernando [verfasserIn] Haiduke, Roberto L. A.

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2023

Schlagwörter:	Polyoxoniobates Protonation TDDFT Charge transfer process

Anmerkung:	© The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.

Übergeordnetes Werk:	Enthalten in: Journal of cluster science - New York, NY : Springer Science + Business Media B.V., 1990, 35(2023), 1 vom: 24. Aug., Seite 359-370
Übergeordnetes Werk:	volume:35 ; year:2023 ; number:1 ; day:24 ; month:08 ; pages:359-370

Links:	Volltext

DOI / URN:	10.1007/s10876-023-02484-x

Katalog-ID:	SPR054583616

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520			\|a Decaniobate is a polyoxoniobate considered in photocatalytic studies lacking more detailed electronic transition data. Moreover, its stability in aqueous solution depends on the pH and little is known regarding the protonation of this polyanion. Hence, this electronic structure study based on Density Functional Theory calculations shows that initial protonations occur at specific external oxygen sites situated above and below the equatorial plane of the polyanion [$ O_{e} $(A)]. Moreover, these $ O_{e} $(A) protonations cause small perturbations to the inner core structural skeleton constituted by bonds between niobium and internal oxygen atoms via a trans effect. The ultraviolet/visible spectra are slightly affected by these protonations as well, exhibiting a general trend for formation of four main bands in the range from 150 to 250 nm with similar positions and relative intensity profiles. The nature of the lowest energy electronic transitions (231 to 249 nm) indicates that these are charge transfer bands mainly from bridging oxygen to niobium atoms, with an amount of electronic charge received by metal atoms nearly unaltered by the protonations (from 0.32 to 0.38 e). Graphical Abstract
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allfields	10.1007/s10876-023-02484-x doi (DE-627)SPR054583616 (SPR)s10876-023-02484-x-e DE-627 ger DE-627 rakwb eng Steffler, Fernando verfasserin aut Successive Protonation of Decaniobate, [$ Nb_{10} %$ O_{28} $]6−: Electronic Properties and Spectra 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Decaniobate is a polyoxoniobate considered in photocatalytic studies lacking more detailed electronic transition data. Moreover, its stability in aqueous solution depends on the pH and little is known regarding the protonation of this polyanion. Hence, this electronic structure study based on Density Functional Theory calculations shows that initial protonations occur at specific external oxygen sites situated above and below the equatorial plane of the polyanion [$ O_{e} $(A)]. Moreover, these $ O_{e} $(A) protonations cause small perturbations to the inner core structural skeleton constituted by bonds between niobium and internal oxygen atoms via a trans effect. The ultraviolet/visible spectra are slightly affected by these protonations as well, exhibiting a general trend for formation of four main bands in the range from 150 to 250 nm with similar positions and relative intensity profiles. The nature of the lowest energy electronic transitions (231 to 249 nm) indicates that these are charge transfer bands mainly from bridging oxygen to niobium atoms, with an amount of electronic charge received by metal atoms nearly unaltered by the protonations (from 0.32 to 0.38 e). Graphical Abstract Polyoxoniobates (dpeaa)DE-He213 Protonation (dpeaa)DE-He213 TDDFT (dpeaa)DE-He213 Charge transfer process (dpeaa)DE-He213 Haiduke, Roberto L. A. aut Enthalten in Journal of cluster science New York, NY : Springer Science + Business Media B.V., 1990 35(2023), 1 vom: 24. Aug., Seite 359-370 (DE-627)320573427 (DE-600)2016762-3 1572-8862 nnns volume:35 year:2023 number:1 day:24 month:08 pages:359-370 https://dx.doi.org/10.1007/s10876-023-02484-x lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 35 2023 1 24 08 359-370
spelling	10.1007/s10876-023-02484-x doi (DE-627)SPR054583616 (SPR)s10876-023-02484-x-e DE-627 ger DE-627 rakwb eng Steffler, Fernando verfasserin aut Successive Protonation of Decaniobate, [$ Nb_{10} %$ O_{28} $]6−: Electronic Properties and Spectra 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Decaniobate is a polyoxoniobate considered in photocatalytic studies lacking more detailed electronic transition data. Moreover, its stability in aqueous solution depends on the pH and little is known regarding the protonation of this polyanion. Hence, this electronic structure study based on Density Functional Theory calculations shows that initial protonations occur at specific external oxygen sites situated above and below the equatorial plane of the polyanion [$ O_{e} $(A)]. Moreover, these $ O_{e} $(A) protonations cause small perturbations to the inner core structural skeleton constituted by bonds between niobium and internal oxygen atoms via a trans effect. The ultraviolet/visible spectra are slightly affected by these protonations as well, exhibiting a general trend for formation of four main bands in the range from 150 to 250 nm with similar positions and relative intensity profiles. The nature of the lowest energy electronic transitions (231 to 249 nm) indicates that these are charge transfer bands mainly from bridging oxygen to niobium atoms, with an amount of electronic charge received by metal atoms nearly unaltered by the protonations (from 0.32 to 0.38 e). Graphical Abstract Polyoxoniobates (dpeaa)DE-He213 Protonation (dpeaa)DE-He213 TDDFT (dpeaa)DE-He213 Charge transfer process (dpeaa)DE-He213 Haiduke, Roberto L. A. aut Enthalten in Journal of cluster science New York, NY : Springer Science + Business Media B.V., 1990 35(2023), 1 vom: 24. Aug., Seite 359-370 (DE-627)320573427 (DE-600)2016762-3 1572-8862 nnns volume:35 year:2023 number:1 day:24 month:08 pages:359-370 https://dx.doi.org/10.1007/s10876-023-02484-x lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 35 2023 1 24 08 359-370
allfields_unstemmed	10.1007/s10876-023-02484-x doi (DE-627)SPR054583616 (SPR)s10876-023-02484-x-e DE-627 ger DE-627 rakwb eng Steffler, Fernando verfasserin aut Successive Protonation of Decaniobate, [$ Nb_{10} %$ O_{28} $]6−: Electronic Properties and Spectra 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Decaniobate is a polyoxoniobate considered in photocatalytic studies lacking more detailed electronic transition data. Moreover, its stability in aqueous solution depends on the pH and little is known regarding the protonation of this polyanion. Hence, this electronic structure study based on Density Functional Theory calculations shows that initial protonations occur at specific external oxygen sites situated above and below the equatorial plane of the polyanion [$ O_{e} $(A)]. Moreover, these $ O_{e} $(A) protonations cause small perturbations to the inner core structural skeleton constituted by bonds between niobium and internal oxygen atoms via a trans effect. The ultraviolet/visible spectra are slightly affected by these protonations as well, exhibiting a general trend for formation of four main bands in the range from 150 to 250 nm with similar positions and relative intensity profiles. The nature of the lowest energy electronic transitions (231 to 249 nm) indicates that these are charge transfer bands mainly from bridging oxygen to niobium atoms, with an amount of electronic charge received by metal atoms nearly unaltered by the protonations (from 0.32 to 0.38 e). Graphical Abstract Polyoxoniobates (dpeaa)DE-He213 Protonation (dpeaa)DE-He213 TDDFT (dpeaa)DE-He213 Charge transfer process (dpeaa)DE-He213 Haiduke, Roberto L. A. aut Enthalten in Journal of cluster science New York, NY : Springer Science + Business Media B.V., 1990 35(2023), 1 vom: 24. Aug., Seite 359-370 (DE-627)320573427 (DE-600)2016762-3 1572-8862 nnns volume:35 year:2023 number:1 day:24 month:08 pages:359-370 https://dx.doi.org/10.1007/s10876-023-02484-x lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 35 2023 1 24 08 359-370
allfieldsGer	10.1007/s10876-023-02484-x doi (DE-627)SPR054583616 (SPR)s10876-023-02484-x-e DE-627 ger DE-627 rakwb eng Steffler, Fernando verfasserin aut Successive Protonation of Decaniobate, [$ Nb_{10} %$ O_{28} $]6−: Electronic Properties and Spectra 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Decaniobate is a polyoxoniobate considered in photocatalytic studies lacking more detailed electronic transition data. Moreover, its stability in aqueous solution depends on the pH and little is known regarding the protonation of this polyanion. Hence, this electronic structure study based on Density Functional Theory calculations shows that initial protonations occur at specific external oxygen sites situated above and below the equatorial plane of the polyanion [$ O_{e} $(A)]. Moreover, these $ O_{e} $(A) protonations cause small perturbations to the inner core structural skeleton constituted by bonds between niobium and internal oxygen atoms via a trans effect. The ultraviolet/visible spectra are slightly affected by these protonations as well, exhibiting a general trend for formation of four main bands in the range from 150 to 250 nm with similar positions and relative intensity profiles. The nature of the lowest energy electronic transitions (231 to 249 nm) indicates that these are charge transfer bands mainly from bridging oxygen to niobium atoms, with an amount of electronic charge received by metal atoms nearly unaltered by the protonations (from 0.32 to 0.38 e). Graphical Abstract Polyoxoniobates (dpeaa)DE-He213 Protonation (dpeaa)DE-He213 TDDFT (dpeaa)DE-He213 Charge transfer process (dpeaa)DE-He213 Haiduke, Roberto L. A. aut Enthalten in Journal of cluster science New York, NY : Springer Science + Business Media B.V., 1990 35(2023), 1 vom: 24. Aug., Seite 359-370 (DE-627)320573427 (DE-600)2016762-3 1572-8862 nnns volume:35 year:2023 number:1 day:24 month:08 pages:359-370 https://dx.doi.org/10.1007/s10876-023-02484-x lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 35 2023 1 24 08 359-370
allfieldsSound	10.1007/s10876-023-02484-x doi (DE-627)SPR054583616 (SPR)s10876-023-02484-x-e DE-627 ger DE-627 rakwb eng Steffler, Fernando verfasserin aut Successive Protonation of Decaniobate, [$ Nb_{10} %$ O_{28} $]6−: Electronic Properties and Spectra 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Decaniobate is a polyoxoniobate considered in photocatalytic studies lacking more detailed electronic transition data. Moreover, its stability in aqueous solution depends on the pH and little is known regarding the protonation of this polyanion. Hence, this electronic structure study based on Density Functional Theory calculations shows that initial protonations occur at specific external oxygen sites situated above and below the equatorial plane of the polyanion [$ O_{e} $(A)]. Moreover, these $ O_{e} $(A) protonations cause small perturbations to the inner core structural skeleton constituted by bonds between niobium and internal oxygen atoms via a trans effect. The ultraviolet/visible spectra are slightly affected by these protonations as well, exhibiting a general trend for formation of four main bands in the range from 150 to 250 nm with similar positions and relative intensity profiles. The nature of the lowest energy electronic transitions (231 to 249 nm) indicates that these are charge transfer bands mainly from bridging oxygen to niobium atoms, with an amount of electronic charge received by metal atoms nearly unaltered by the protonations (from 0.32 to 0.38 e). Graphical Abstract Polyoxoniobates (dpeaa)DE-He213 Protonation (dpeaa)DE-He213 TDDFT (dpeaa)DE-He213 Charge transfer process (dpeaa)DE-He213 Haiduke, Roberto L. A. aut Enthalten in Journal of cluster science New York, NY : Springer Science + Business Media B.V., 1990 35(2023), 1 vom: 24. Aug., Seite 359-370 (DE-627)320573427 (DE-600)2016762-3 1572-8862 nnns volume:35 year:2023 number:1 day:24 month:08 pages:359-370 https://dx.doi.org/10.1007/s10876-023-02484-x lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 35 2023 1 24 08 359-370
language	English
source	Enthalten in Journal of cluster science 35(2023), 1 vom: 24. Aug., Seite 359-370 volume:35 year:2023 number:1 day:24 month:08 pages:359-370
sourceStr	Enthalten in Journal of cluster science 35(2023), 1 vom: 24. Aug., Seite 359-370 volume:35 year:2023 number:1 day:24 month:08 pages:359-370
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	Polyoxoniobates Protonation TDDFT Charge transfer process
isfreeaccess_bool	false
container_title	Journal of cluster science
authorswithroles_txt_mv	Steffler, Fernando @@aut@@ Haiduke, Roberto L. A. @@aut@@
publishDateDaySort_date	2023-08-24T00:00:00Z
hierarchy_top_id	320573427
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author	Steffler, Fernando
spellingShingle	Steffler, Fernando misc Polyoxoniobates misc Protonation misc TDDFT misc Charge transfer process Successive Protonation of Decaniobate, [$ Nb_{10} %$ O_{28} $]6−: Electronic Properties and Spectra
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topic_title	Successive Protonation of Decaniobate, [$ Nb_{10} %$ O_{28} $]6−: Electronic Properties and Spectra Polyoxoniobates (dpeaa)DE-He213 Protonation (dpeaa)DE-He213 TDDFT (dpeaa)DE-He213 Charge transfer process (dpeaa)DE-He213
topic	misc Polyoxoniobates misc Protonation misc TDDFT misc Charge transfer process
topic_unstemmed	misc Polyoxoniobates misc Protonation misc TDDFT misc Charge transfer process
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title	Successive Protonation of Decaniobate, [$ Nb_{10} %$ O_{28} $]6−: Electronic Properties and Spectra
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title_full	Successive Protonation of Decaniobate, [$ Nb_{10} %$ O_{28} $]6−: Electronic Properties and Spectra
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author_browse	Steffler, Fernando Haiduke, Roberto L. A.
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doi_str_mv	10.1007/s10876-023-02484-x
title_sort	successive protonation of decaniobate, [$ nb_{10} %$ o_{28} $]6−: electronic properties and spectra
title_auth	Successive Protonation of Decaniobate, [$ Nb_{10} %$ O_{28} $]6−: Electronic Properties and Spectra
abstract	Decaniobate is a polyoxoniobate considered in photocatalytic studies lacking more detailed electronic transition data. Moreover, its stability in aqueous solution depends on the pH and little is known regarding the protonation of this polyanion. Hence, this electronic structure study based on Density Functional Theory calculations shows that initial protonations occur at specific external oxygen sites situated above and below the equatorial plane of the polyanion [$ O_{e} $(A)]. Moreover, these $ O_{e} $(A) protonations cause small perturbations to the inner core structural skeleton constituted by bonds between niobium and internal oxygen atoms via a trans effect. The ultraviolet/visible spectra are slightly affected by these protonations as well, exhibiting a general trend for formation of four main bands in the range from 150 to 250 nm with similar positions and relative intensity profiles. The nature of the lowest energy electronic transitions (231 to 249 nm) indicates that these are charge transfer bands mainly from bridging oxygen to niobium atoms, with an amount of electronic charge received by metal atoms nearly unaltered by the protonations (from 0.32 to 0.38 e). Graphical Abstract © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
abstractGer	Decaniobate is a polyoxoniobate considered in photocatalytic studies lacking more detailed electronic transition data. Moreover, its stability in aqueous solution depends on the pH and little is known regarding the protonation of this polyanion. Hence, this electronic structure study based on Density Functional Theory calculations shows that initial protonations occur at specific external oxygen sites situated above and below the equatorial plane of the polyanion [$ O_{e} $(A)]. Moreover, these $ O_{e} $(A) protonations cause small perturbations to the inner core structural skeleton constituted by bonds between niobium and internal oxygen atoms via a trans effect. The ultraviolet/visible spectra are slightly affected by these protonations as well, exhibiting a general trend for formation of four main bands in the range from 150 to 250 nm with similar positions and relative intensity profiles. The nature of the lowest energy electronic transitions (231 to 249 nm) indicates that these are charge transfer bands mainly from bridging oxygen to niobium atoms, with an amount of electronic charge received by metal atoms nearly unaltered by the protonations (from 0.32 to 0.38 e). Graphical Abstract © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
abstract_unstemmed	Decaniobate is a polyoxoniobate considered in photocatalytic studies lacking more detailed electronic transition data. Moreover, its stability in aqueous solution depends on the pH and little is known regarding the protonation of this polyanion. Hence, this electronic structure study based on Density Functional Theory calculations shows that initial protonations occur at specific external oxygen sites situated above and below the equatorial plane of the polyanion [$ O_{e} $(A)]. Moreover, these $ O_{e} $(A) protonations cause small perturbations to the inner core structural skeleton constituted by bonds between niobium and internal oxygen atoms via a trans effect. The ultraviolet/visible spectra are slightly affected by these protonations as well, exhibiting a general trend for formation of four main bands in the range from 150 to 250 nm with similar positions and relative intensity profiles. The nature of the lowest energy electronic transitions (231 to 249 nm) indicates that these are charge transfer bands mainly from bridging oxygen to niobium atoms, with an amount of electronic charge received by metal atoms nearly unaltered by the protonations (from 0.32 to 0.38 e). Graphical Abstract © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
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title_short	Successive Protonation of Decaniobate, [$ Nb_{10} %$ O_{28} $]6−: Electronic Properties and Spectra
url	https://dx.doi.org/10.1007/s10876-023-02484-x
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up_date	2024-07-04T02:16:16.566Z
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Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Decaniobate is a polyoxoniobate considered in photocatalytic studies lacking more detailed electronic transition data. Moreover, its stability in aqueous solution depends on the pH and little is known regarding the protonation of this polyanion. Hence, this electronic structure study based on Density Functional Theory calculations shows that initial protonations occur at specific external oxygen sites situated above and below the equatorial plane of the polyanion [$ O_{e} $(A)]. Moreover, these $ O_{e} $(A) protonations cause small perturbations to the inner core structural skeleton constituted by bonds between niobium and internal oxygen atoms via a trans effect. The ultraviolet/visible spectra are slightly affected by these protonations as well, exhibiting a general trend for formation of four main bands in the range from 150 to 250 nm with similar positions and relative intensity profiles. The nature of the lowest energy electronic transitions (231 to 249 nm) indicates that these are charge transfer bands mainly from bridging oxygen to niobium atoms, with an amount of electronic charge received by metal atoms nearly unaltered by the protonations (from 0.32 to 0.38 e). 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Successive Protonation of Decaniobate, [$ Nb_{10} %$ O_{28} $]6−: Electronic Properties and Spectra

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