Quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP)

2024/01/01 by Austin A. Peach, Carl H. Fleischer, Kirill Levin +3 · 1 voice · 4 citations
Chemistry · Materials Science · #Advanced NMR Techniques and Applications #Molecular spectroscopy and chirality #Solid-state spectroscopy and crystallography

paper · pdf · doi:10.1039/d3ce01306e

openalex publication_date 2024/01/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/05/24

Abstract

35 Cl ( I = 3/2) solid-state NMR data is used in a nascent quadrupolar NMR crystallographic protocol, dubbed QNMRX-CSP, for the structural prediction, refinement, and validation of organic HCl salts.

Citations

• Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
• Relaxation of Crystals with the Quasi-Newton Method
• Effect of the damping function in dispersion corrected density functional theory
• Crystallography Open Database – an open-access collection of crystal structures

Cited by

• NMR Crystallographic Journey from Light to Heavy Atoms of Mercury(II)-DOTAM Complexes and Extraction of Related Structural Parameters
• Quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP) of zwitterionic organic HCl salts
• De novo crystal structure determination of L-alaninamide HCl by quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP)
• Impact of shared facilities in advancing solid-state NMR research: 2025 edition

Discussions

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