figshare
Browse
gsch_a_1548707_sm8927.doc (3.06 MB)

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

Download (3.06 MB)
journal contribution
posted on 2018-11-19, 04:25 authored by Kye-Ryong Sin, Sun-Gyong Ko, Chol-Jin Kim, Hyon-Chol Kim, Mun-Ho Son

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.

History