Structure, vibrational spectra and 11B-NMR chemical shift of Na8[AlSiO4]6(B(OH)4)2: Comparison of theory and experiment

Publikation: Beitrag in FachzeitschriftArtikelForschungPeer-Review

Autoren

  • Alexander G. Schneider
  • Lars Schomborg
  • Anna C. Ulpe
  • Claus H. Rüscher
  • Thomas Bredow

Organisationseinheiten

Externe Organisationen

  • Rheinische Friedrich-Wilhelms-Universität Bonn
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Details

OriginalspracheEnglisch
Seiten (von - bis)7503-7509
Seitenumfang7
FachzeitschriftJournal of Physical Chemistry A
Jahrgang120
Ausgabenummer38
Frühes Online-Datum19 Sept. 2016
PublikationsstatusVeröffentlicht - 29 Sept. 2016

Abstract

Density functional theory (DFT) calculations at generalized gradient approximation (GGA) level were performed to interpret experimental IR and Raman vibrational spectra, to assign 11B-NMR chemical shifts, and to calculate the structure of the tetrahydroxyborate sodalite Na8[AlSiO4]6(B(OH)4)2. Full optimization of the intercalated compound gave the following structural parameters of B(OH)4-: B-O-B (105.3-115.3°) and B-O-H (111.5-115.4°) angles, B-O (1.476 Å, 1.491 Å) and O-H (0.98 Å) distances. The calculated normal modes were assigned to experimental IR and Raman spectra. In general, close agreement between theory and experiment was obtained. The mean absolute deviation (MAD) is below 11 cm-1. We also calculate the thermodynamical stability of Na8[AlSiO4]6(B(OH)4)2 with respect to Na8[AlSiO4]6(BH4)2 in the context of the tetrahydroborate hydration reaction.

ASJC Scopus Sachgebiete

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Structure, vibrational spectra and 11B-NMR chemical shift of Na8[AlSiO4]6(B(OH)4)2: Comparison of theory and experiment. / Schneider, Alexander G.; Schomborg, Lars; Ulpe, Anna C. et al.
in: Journal of Physical Chemistry A, Jahrgang 120, Nr. 38, 29.09.2016, S. 7503-7509.

Publikation: Beitrag in FachzeitschriftArtikelForschungPeer-Review

Schneider AG, Schomborg L, Ulpe AC, Rüscher CH, Bredow T. Structure, vibrational spectra and 11B-NMR chemical shift of Na8[AlSiO4]6(B(OH)4)2: Comparison of theory and experiment. Journal of Physical Chemistry A. 2016 Sep 29;120(38):7503-7509. Epub 2016 Sep 19. doi: 10.1021/acs.jpca.6b06508
Schneider, Alexander G. ; Schomborg, Lars ; Ulpe, Anna C. et al. / Structure, vibrational spectra and 11B-NMR chemical shift of Na8[AlSiO4]6(B(OH)4)2 : Comparison of theory and experiment. in: Journal of Physical Chemistry A. 2016 ; Jahrgang 120, Nr. 38. S. 7503-7509.
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title = "Structure, vibrational spectra and 11B-NMR chemical shift of Na8[AlSiO4]6(B(OH)4)2: Comparison of theory and experiment",
abstract = "Density functional theory (DFT) calculations at generalized gradient approximation (GGA) level were performed to interpret experimental IR and Raman vibrational spectra, to assign 11B-NMR chemical shifts, and to calculate the structure of the tetrahydroxyborate sodalite Na8[AlSiO4]6(B(OH)4)2. Full optimization of the intercalated compound gave the following structural parameters of B(OH)4-: B-O-B (105.3-115.3°) and B-O-H (111.5-115.4°) angles, B-O (1.476 {\AA}, 1.491 {\AA}) and O-H (0.98 {\AA}) distances. The calculated normal modes were assigned to experimental IR and Raman spectra. In general, close agreement between theory and experiment was obtained. The mean absolute deviation (MAD) is below 11 cm-1. We also calculate the thermodynamical stability of Na8[AlSiO4]6(B(OH)4)2 with respect to Na8[AlSiO4]6(BH4)2 in the context of the tetrahydroborate hydration reaction.",
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Download

TY - JOUR

T1 - Structure, vibrational spectra and 11B-NMR chemical shift of Na8[AlSiO4]6(B(OH)4)2

T2 - Comparison of theory and experiment

AU - Schneider, Alexander G.

AU - Schomborg, Lars

AU - Ulpe, Anna C.

AU - Rüscher, Claus H.

AU - Bredow, Thomas

PY - 2016/9/29

Y1 - 2016/9/29

N2 - Density functional theory (DFT) calculations at generalized gradient approximation (GGA) level were performed to interpret experimental IR and Raman vibrational spectra, to assign 11B-NMR chemical shifts, and to calculate the structure of the tetrahydroxyborate sodalite Na8[AlSiO4]6(B(OH)4)2. Full optimization of the intercalated compound gave the following structural parameters of B(OH)4-: B-O-B (105.3-115.3°) and B-O-H (111.5-115.4°) angles, B-O (1.476 Å, 1.491 Å) and O-H (0.98 Å) distances. The calculated normal modes were assigned to experimental IR and Raman spectra. In general, close agreement between theory and experiment was obtained. The mean absolute deviation (MAD) is below 11 cm-1. We also calculate the thermodynamical stability of Na8[AlSiO4]6(B(OH)4)2 with respect to Na8[AlSiO4]6(BH4)2 in the context of the tetrahydroborate hydration reaction.

AB - Density functional theory (DFT) calculations at generalized gradient approximation (GGA) level were performed to interpret experimental IR and Raman vibrational spectra, to assign 11B-NMR chemical shifts, and to calculate the structure of the tetrahydroxyborate sodalite Na8[AlSiO4]6(B(OH)4)2. Full optimization of the intercalated compound gave the following structural parameters of B(OH)4-: B-O-B (105.3-115.3°) and B-O-H (111.5-115.4°) angles, B-O (1.476 Å, 1.491 Å) and O-H (0.98 Å) distances. The calculated normal modes were assigned to experimental IR and Raman spectra. In general, close agreement between theory and experiment was obtained. The mean absolute deviation (MAD) is below 11 cm-1. We also calculate the thermodynamical stability of Na8[AlSiO4]6(B(OH)4)2 with respect to Na8[AlSiO4]6(BH4)2 in the context of the tetrahydroborate hydration reaction.

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