A fun short paper where we compare different saturation pulses used in RESPDOR distance measurements using cross-peaks in an EXSY J multiplet. doi.org/10.1016/j.jm...
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Carl Fleischer
@carlfleischer.bsky.social
Postdoc in Solid-State NMR at Ames National Laboratory
To me, the result we found in this work was truly shocking. @carlfleischer.bsky.social was able to improve the performance of dipolar recoupling used in S-REDOR/S-RESPDOR by a factor of 5 over the status quo SR4 sequence!!! This means a near doubling of the distance scale! doi.org/10.1039/D6CP...
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Check out this new paper by @carlfleischer.bsky.social in @jacs.acspublications.org where he used dipolar dephasing methods to determine the surface reconstructions of perovskite nanocrystals. doi.org/10.1021/jacs... In collaboration with Ken Poeppelmeier and Wenyu Huang's groups
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#NMRchat Multinuclear Solid-State NMR and NMR Crystallography of Solid Forms of Creatine and Creatinine pubs.acs.org/doi/10.1021/...
pubs.acs.org
#NMRchat Quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP) of zwitterionic organic HCl salts doi.org/10.1039/D5CE...
Quadrupolar NMR Crystallography Guided Crystal Structure Prediction (QNMRX-CSP) of Zwitterionic Organic HCl Salts
In this work, we benchmark quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP) for determining the crystal structures of two zwitterionic organic HCl salts, L-ornithine HCl...
doi.org
#NMRchat Boron monoxide is a one-dimensional polymer DOI doi.org/10.1039/D5CC04723D
Boron monoxide is a one-dimensional polymer
It was recently reported that boron monoxide (BO) is formed through the cross-linking of B4O2 structural building units. Multiple theoretical phases agree with this description. Using pycnometry, mult...
doi.org
#NMRchat De novo crystal structure determination of L-alaninamide HCl by quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP) doi.org/10.1016/j.ss...
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#NMRchat 99Ru Solid-State Nuclear Magnetic Resonance Spectroscopy of Organometallic Compounds: Linking Nuclear Magnetic Resonance Parameters with Metal–Ligand Bonding http://dx.doi.org/10.1021/jacs.5c04759
#NMRChat Low-Temperature Dynamics at Nano- and Macroscales: Organic Crystal That Exhibits Low-Temperature Molecular Motion and the Thermosalient Effect doi.org/10.1021/acs.chemmater.5c00171
Low-Temperature Dynamics at Nano- and Macroscales: Organic Crystal That Exhibits Low-Temperature Molecular Motion and the Thermosalient Effect
The thermosalient effect is a rarely observed, potentially very useful and at the present, unpredictable mechanical response during a phase transition that is thought to hold the potential for rapid and clean energy conversion devoid of gaseous products. Here, we report the serendipitous discovery of a rare instance of a thermosalient organic solid that exhibits the effect below room temperature. The crystals of this carbazole-based material are dynamic at both molecular and macroscopic scales. Using variable temperature synchrotron X-ray diffraction and variable-temperature solid-state nuclear magnetic resonance (ssNMR), we thoroughly examined the hysteretic structural transition in this material, emphasizing its macroscopic reconfigurability. We discovered unexpected large-amplitude molecular oscillations in the low-temperature phase, which challenge conventional assumptions about salient materials. Notably, we combined 2H ssNMR with computational modeling to reveal this dual-scale dynamism, setting the groundwork for advancements in energy-efficient actuators, sensors, and intelligent materials. This work might open new avenues for developing crystalline materials that can be implemented in innovative devices operating seamlessly across various scales.
doi.org
#NMRChat Characterization of ephedrine HCl and pseudoephedrine HCl using quadrupolar NMR crystallography guided crystal structure prediction doi.org/10.1039/D4FD...
Characterization of ephedrine HCl and pseudoephedrine HCl using quadrupolar NMR crystallography guided crystal structure prediction
Quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP) is a nascent protocol for predicting, solving, and refining crystal structures. QNMRX-CSP employs a combination of solid...
doi.org
#NMRChat Quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP) doi.org/10.1039/D3CE...
Quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP)
We describe a new quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP) protocol for the prediction and refinement of crystal structures, including its design, benchmarking, ...
doi.org