Zhang, Leilei; Xu, Yue; Lou, Boxuan; Qin, Xiaolan; Zhang, Lijuan; Liu, Xijian; Yuan, Haikuan; Zhang, Yan; Rohani, Sohrab; Lu, Jie published the artcile< Effect of Additives on Preferential Crystallization for the Chiral Resolution of Citrulline: Experimental, Statistical, and Molecular Dynamics Simulation Studies>, Reference of 6290-03-5, the main research area is preferential crystallization chiral resolution citrulline.
The molar fraction solubilities of L-, D-, and DL-citrulline were first determined in aqueous solutions with different concentrations of (R)-1,3-butanediol from 283.15 to 328.15 K under 101.3 kPa using the gravimetric method. Then, based on solid-state characterizations such as powder X-ray diffraction (PXRD), Fourier transform IR (FTIR) spectroscopy, thermal gravity anal. (TGA), differential scanning calorimetry (DSC), and ternary phase diagram, the nature of crystalline DL-citrulline was considered to be a racemic compound Then, the rates and parameters of primary nucleation of three species in mixtures of water and (R)-1,3-butanediol were exptl. derived through the classical nucleation theory (CNT). After that, topol. electrostatic potentials and radial distribution functions were analyzed for exploring the intermol. interactions between the mols., and the Yasuoka-Matsumoto (YM) method was employed to simulate the nucleation process. However, the calculated nucleation rates by YM were shown to be 2 orders of magnitude greater than those derived through CNT. Finally, the effect of additives on the appearance probability (P) of racemic and enantiomeric nuclei from the same DL-citrulline solutions at a supersaturation ratio of 2.63 was statistically investigated from 140 nucleation experiments It was interestingly found that there was only a minor difference between the appearance probabilities of both enantiomeric crystals among 20 batches of nucleations in the absence of additives; however, in the presence of additives, enantiomeric crystals with the same chirality as the additives were totally inhibited, which were utilized for the chiral enrichment of the studied racemic system. By coupling the addition of additives and seeds, L-citrulline or D-citrulline crystals with optical purity above 99% can be produced with a yield up to 25.4% through chiral enrichment from an initial ee of 88%.
Crystal Growth & Design published new progress about Activation energy. 6290-03-5 belongs to class alcohols-buliding-blocks, and the molecular formula is C4H10O2, Reference of 6290-03-5.
Referemce:
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