Theoretical investigation on electronic structure and stability of some inverted cucurbiturils by density functional theory

Structure and stability of diastereoisomers of cucurbit[n]urils (CB[n = 5-10]), the inverted CB[n]s, were investigated by density functional theory (DFT) computations. All the inverted CB[n] s were less stable than their normal CB[n] s and the mono-inverted ones with one inverted glycoluril unit in their structures were more stable than their doubly-inverted isomers. Relative change in dipole moments and molecular electrostatic potentials (MEP) were discussed with the deformation in geometric structure and charge distribution of the normal and inverted CB[n]s. [GRAPHICS] .