Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction is a scholarly work by John Kendrick and Frank J J Leusen, published in 2009 in ''CrystEngComm''. The main subjects of the publication include hydroxymethyl, protein structure prediction, lattice energy, molecule, enantiomer, crystallization, materials science, chiral resolution, lattice, computational chemistry, noncovalent bonding, Crystal, chemistry, crystal structure, Crystal structure prediction, force field, and enantiopure drug. A hybrid molecular mechanics and quantum mechanics solid state DFT method is used to re-rank the stability of racemic and enantiopure crystal structures of four molecules; 4-hydroxymethyl-2-oxazolidinone, 5-hydroxymethyl-2-oxazolidinone, 2-(4-hydroxyphenyl)-2,5,5-trimethylpyrrolidine-1-oxy and 2-(3-hydroxyphenyl)-2,5,5-trimethylpyrrolidine-1-oxy.