Details
| Original language | English |
|---|---|
| Pages (from-to) | 7503-7509 |
| Number of pages | 7 |
| Journal | Journal of Physical Chemistry A |
| Volume | 120 |
| Issue number | 38 |
| Early online date | 19 Sept 2016 |
| Publication status | Published - 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 subject areas
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Journal of Physical Chemistry A, Vol. 120, No. 38, 29.09.2016, p. 7503-7509.
Research output: Contribution to journal › Article › Research › peer review
}
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.
UR - http://www.scopus.com/inward/record.url?scp=84989935869&partnerID=8YFLogxK
U2 - 10.1021/acs.jpca.6b06508
DO - 10.1021/acs.jpca.6b06508
M3 - Article
AN - SCOPUS:84989935869
VL - 120
SP - 7503
EP - 7509
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
SN - 1089-5639
IS - 38
ER -