INTERFACES. A program for determining the 3D structures of surfaces sites using NMR data

Solid-State NMR Spectra of Protons and Quadrupolar Nuclei at 28.2 T: Resolving Signatures of Surface Sites with Fast Magic Angle Spinning

“…32,33 Such highly resolved 1 H MAS NMR spectra could support and improve NMR-based tools for three-dimensional structural determination of surface species. 34,35 As a second case study, we observe substantially improved resolution in the solid-state 1 H MAS NMR spectra of needleshaped γ-alumina as a function of magnetic field and MAS rate. Recently, we reported the synthesis and solid-state NMR characterization of needle-shaped γ-alumina crystallites with a larger proportion of edge and surface sites.…”

“…A shoulder at 10.5 ppm is also partially resolved and assigned based on literature reports to the anti alkylidene rotamer, typically present in lower amounts compared to the syn rotamer, which shows a more intense signal at 9.4 ppm. The resolution of different alkylidene species by 1 H NMR in the solid state is noteworthy, as the alkylidene moiety is responsible for their olefin metathesis catalytic activity and is typically impossible to observe by 13 C MAS NMR without isotopic enrichment. , Such highly resolved 1 H MAS NMR spectra could support and improve NMR-based tools for three-dimensional structural determination of surface species. , …”

“… 32 , 33 Such highly resolved 1 H MAS NMR spectra could support and improve NMR-based tools for three-dimensional structural determination of surface species. 34 , 35 …”

Solid-state NMR spectra of protons and quadrupolar nuclei at 28.2 T: resolv-ing signatures of surface sites with fast magic angle spinning

“…31,32 Such highly resolved 1 H MAS NMR spectra could support and improve NMR-based tools for three-dimensional structural determination of surface species. 33,34 As a second case study, we observe substantially improved resolution in the solid-state 1 H MAS NMR spectra of needle-shaped γ-alumina as a function of magnetic field and MAS rate. Recently, we reported the synthesis and solid-state NMR characterization of needle-shaped γ-alumina crystallites with a larger proportion of edge and surface sites.…”

Double-resonance17O NMR experiments reveal unique configurational information for surface organometallic complexes

“…2b). Coherence lifetimes were somewhat shorter than those obtained using 13 C{ 29 Si} REDOR, largely due to the requirement of applying the recoupling pulses to the 13 C nuclei. This is counterbalanced, however, by the 2-fold faster dephasing from the stronger dipolar interactions to the spin-5/2 17 O nuclei.…”