NQR 35Cl spectra of perchloropolysilanes

Воронков, М. Г.; Фешин, В. П.; Nikitin, P. A.; Hengge, E.; Schmölzer, H.

doi:10.1016/0022-2860(85)80163-0

Cited by 5 publications

(2 citation statements)

References 3 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…To fit the RESPDOR dephasing curves (Figure ) and confirm that the Cl atoms are covalently bonded to Si, the 35 Cl quadrupolar coupling constant ( C Q ) must be measured. Plane-wave DFT calculations predict that the average 35 Cl C Q is 40 MHz (standard deviation of 0.4 MHz), similar to the C Q values of 38.4–39.5 MHz previously measured with nuclear quadrupole resonance (NQR) spectroscopy for perchloropolysilanes . Unfortunately, static 35 Cl WURST-CPMG experiments ,, on Si-NS did not yield any NMR signal after nearly 3 hours of signal averaging (Figure S5).…”

Section: Resultssupporting

confidence: 78%

“…Planewave DFT calculations predict that the average 35 pole resonance (NQR) spectroscopy for perchloropolysilanes. 52 Unfortunately, static 35 Cl WURST-CPMG experiments 24,53,54 on Si-NS did not yield any NMR signal after nearly 3 hours of signal averaging (Figure S5). Based on the large predicted C Q of 40 MHz for Si-NS and the bandwidth of the WURST pulses, ca.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

See 1 more Smart Citation

Chlorination of Hydrogenated Silicon Nanosheets Revealed by Solid-State Nuclear Magnetic Resonance Spectroscopy

et al. 2023

View full text Add to dashboard Cite

Two-dimensional silicon nanosheets (Si-NS) synthesized by topotactic deintercalation of CaSi2 are hypothesized to consist of buckled layers of sp3-hybridized silicon atoms that are bonded to three other framework Si atoms and a terminal atom or functional group such as H, Cl, or OH. Here, we apply 1H{35Cl} and 29Si{35Cl} Resonance-Echo Saturation-Pulse DOuble-Resonance (RESPDOR) solid-state NMR experiments to directly confirm the presence of chlorinated Si atoms within Si-NS. Plotting the 1H{35Cl} RESPDOR dephasing as a function of the 35Cl saturation pulse offset reveals that the 35Cl quadrupolar coupling constant (C Q) is 38 MHz, consistent with Cl atoms that are covalently bonded to silicon. Modeling the 1H{35Cl} RESPDOR dephasing curve shows that the Si–Si interlayer spacing is approximately 6 Å. Plane-wave density functional theory (DFT) calculations show that the direct band gap transition of the Si-NS decreases with increasing chlorination and hydroxylation, suggesting that the band gap of Si-NS can be tuned by modifying the terminal atoms or functional groups.

show abstract