Creatine: Polymorphs Predicted and Found
نویسندگان
چکیده
Hydrate and anhydrate crystal structure prediction (CSP) of creatine (CTN), a heavily used, badly water soluble, zwitterionic compound, has enabled the finding and characterization of its anhydrate polymorphs, including the thermodynamic room temperature form. Crystal structures of the novel forms were determined by combining laboratory powder X-ray diffraction data and ab initio generated structures. The computational method not only revealed all experimental forms but predicted the correct stability order, which was experimentally confirmed by measurements of the heat of hydration.
منابع مشابه
New pressure-induced polymorphic transitions of anhydrous magnesium sulfate.
The effects of pressure on the crystal structure of the three known polymorphs of magnesium sulfate (α-MgSO4, β-MgSO4, and γ-MgSO4) have been theoretically studied by means of density-functional theory calculations up to 45 GPa. We determined that under ambient conditions γ-MgSO4 is an unstable polymorph, which decomposes into MgO + SO3, and that the response of the other two polymorphs to hydr...
متن کاملCombined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening
Organic molecules, such as pharmaceuticals, agro-chemicals and pigments, frequently form several crystal polymorphs with different physicochemical properties. Finding polymorphs has long been a purely experimental game of trial-and-error. Here we utilize in silico polymorph screening in combination with rationally planned crystallization experiments to study the polymorphism of the pharmaceutic...
متن کاملMineralogy, Geochemistry and Raman Spectroscopy of Multi-Genesis Serpentine Polymorphs of Darepahn Ophiolites
The present article pays to some Alpine-Himalayan ophiolites of Late Cretaceous age from Darepahn area in the southern part of Nain-Baft Ophiolite belt. Whole rock processed data clearly shows that the metaperidotite rocks are silica-poor with low CaO, Al2O3, and TiO2 that reflect the predominance of olivine over calcic pyroxene in the protolithes. The considerable content of Co (85.6–124.6 ppm...
متن کاملThe effects of creatine and carnitine supplementation on oxidative stress and inflammation in athletes
Introduction: The present study was carried out to evaluate the effects of creatine and carnitine supplementation on oxidative stress and inflammation in athletes. Methods: In this single-blind randomized clinical trial 45 sportsmen were studied selected from Velayat Sports Complex (in Shiraz) in this single-blind randomized clinical trial. Then they were randomly divided into four groups suppl...
متن کاملFirst–Principle Calculation of the Electronic and Optical Properties of Nanolayered ZnO Polymorphs by PBE and mBJ Density Functionals
First principle calculations of nanolayered ZnO polymorphs (Wurzite–, Zincblende–, Rocksalt–structures) in the scheme of density functional theory were performedwith the help of full potential linear augmented plane wave (FP-LAPW) method. Theexchange - correlation potential is described by generalized gradient approximation asproposed by Perdew–Burke–Ernzrhof (GGA–PBE) and modified Becke–Johns...
متن کامل