Related Experiment Video
Updated: Dec 21, 2025

Optimization of Crystal Growth for Neutron Macromolecular Crystallography
Published on: March 13, 2021
Molecular conformational evolution mechanism during nucleation of crystals in solution
Xin Li1, Na Wang1, Jinyue Yang1
1National Engineering Research Center of Industrial Crystallization Technology, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, People's Republic of China.
Abstract:
Nucleation of crystals from solution is fundamental to many natural and industrial processes. In this work, the molecular mechanism of conformational polymorphism nucleation and the links between the molecular conformation in solutions and in crystals were investigated in detail by using 5-nitro-furazone as the model compound. Different polymorphs were prepared, and the conformations in solutions obtained by dissolving different polymorphs were analysed and compared. The solutions of 5-nitro-furazone were proven to contain multiple conformers through quantum chemical computation, Raman spectra analysis, 2D nuclear Overhauser effect spectroscopy spectra analysis and molecular dynamics simulation. The conformational evolution and desolvation path was illustrated according to the 1H NMR spectra of solutions with different concentrations. Finally, based on all the above analysis, the molecular conformational evolution path during nucleation of 5-nitro-furazone was illustrated. The results presented in this work shed a new light on the molecular mechanism of conformational polymorphism nucleation in solution.
More Related Videos
Related Concept Videos
Crystal Growth: Principles of Crystallization
Initiating crystallization involves manipulating the concentration of the solute and the temperature of the solution. Since crystal growth occurs when the ratio of concentration and solubility of the solute in the solvent...
Recrystallization: Solid–Solution Equilibria
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution
Protein Folding
Protein Structure Is Critical to Its Biological Function
Proteins perform a wide range of biological functions such as catalyzing chemical reactions, providing...
Protein Folding
¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR

