Articles with "29si nmr" as a keyword



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Theoretical Study of Substituent Effects on Geometric and Spectroscopic Parameters (IR, 13C, 29Si NMR) and Energy Decomposition Analysis of the Bonding in Molybdenum Silylidyne Complexes CpMo(CO)2(≡Si‐para‐C6H4X)

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Published in 2017 at "Journal of The Chinese Chemical Society"

DOI: 10.1002/jccs.201600795

Abstract: In this study, we report the substituent effect on the structures, frontier orbital analysis, and spectroscopic properties (IR, 13C, 29Si NMR) in the molybdenum silylidyne complexes CpMo(CO)2(≡Si-para-C6H4X) (X = H, F, Cl, CN, NO2 , Me, OMe,… read more here.

Keywords: analysis; 13c 29si; para c6h4x; cpmo para ... See more keywords
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Impact of Transition Metal Cations on the 29Si NMR Signal in Metal Oxide Glasses: A DFT Case Study of Hafnia Silica Glass

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Published in 2017 at "Journal of Physical Chemistry C"

DOI: 10.1021/acs.jpcc.7b06094

Abstract: We investigate 29Si nuclear magnetic resonance (NMR) chemical shifts δiso of soda-silica and hafnia-soda-silica glass models by structural modeling and the gauge-invariant projector augmented wave (GIPAW) method within density functional theory (DFT). Models of soda-silica… read more here.

Keywords: hafnia; soda silica; silica glass; silica ... See more keywords
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29Si NMR Spectroscopy as a Probe of s- and f-Block Metal(II)-Silanide Bond Covalency.

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Published in 2021 at "Journal of the American Chemical Society"

DOI: 10.1021/jacs.1c03236

Abstract: We report the use of 29Si NMR spectroscopy and DFT calculations combined to benchmark the covalency in the chemical bonding of s- and f-block metal-silicon bonds. The complexes [M(SitBu3)2(THF)2(THF)x] (1-M: M = Mg, Ca, Yb,… read more here.

Keywords: nmr spectroscopy; metal; covalency; spectroscopy ... See more keywords
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Origin of the 29Si NMR chemical shift in R3Si-X and relationship to the formation of silylium (R3Si+) ions.

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Published in 2020 at "Dalton transactions"

DOI: 10.1039/d0dt02099k

Abstract: The origin in deshielding of 29Si NMR chemical shifts in R3Si-X, where X = H, OMe, Cl, OTf, [CH6B11X6], toluene, and OX (OX = surface oxygen), as well as iPr3Si+ and Mes3Si+ were studied using… read more here.

Keywords: nmr chemical; 29si nmr; r3si; chemical shift ... See more keywords