323196-43-6Relevant articles and documents
Structural diversity in imidazolidinone organocatalysts: A synchrotron and computational study
Burley, Jonathan C.,Gilmour, Ryan,Prior, Timothy J.,Day, Graeme M.
, p. o10-o14 (2008/09/18)
(5)-1-(Methylaminocarbonyl)-3-phenylpropanaminium chloride (52·HCl), C10H15N2O+·Cl-, crystallizes in the orthorhombic space group P21212 1 with a single formula unit per asymmetric unit. (5R/S)-5-Benzyl-2,2,3-trimethyl-4-oxoimidazolidin-1-ium chloride (R3 and S3), C13H19N2O+·Cl-, crystallize in the same space group as S2-HCl but contain three symmetry-independent formula units. (R/S)-5-Benzyl-2,2,3-trimethyl-4- oxoimidazolidin-1-ium chloride monohydrate (R4 and S4), C13H 19N2O+-Cl-·H2O, crystallize in the space group P21 with a single formula unit per asymmetric unit. Calculations at the B3LYP/6-31G(d,p) and B3LYP/6-311G(d,p) levels of the conformational energies of the cation in R3, S3, R4 and S4 indicate that the ideal gas-phase global energy minimum conformation is not observed in the solid state. Rather, the effects of hydrogen-bonding and van der Waals interactions in the crystal structure cause the molecules to adopt higher-energy conformations, which correspond to local minima in the molecular potential energy surface.