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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,…
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Keywords:
analysis;
13c 29si;
para c6h4x;
cpmo para ... See more keywords
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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…
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Keywords:
hafnia;
soda silica;
silica glass;
silica ... See more keywords
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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,…
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Keywords:
nmr spectroscopy;
metal;
covalency;
spectroscopy ... See more keywords
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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…
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Keywords:
nmr chemical;
29si nmr;
r3si;
chemical shift ... See more keywords