Structure,Electronic Properties and NMR-Shielding of Cucurbit[n]urils

摘要

Geometries,electronic properties and NMR-shielding of cucurbit[5]uril,decamethylcucurbit[5]uril,cucurbit[6]uril,cucurbit[7]uril,and cucurbit[8]uril are investigated with DFT calculations.All molecules are highly symmetrical with a distinct geometric flexibility.In addition with a characteristic partial charge distribution these findings account for their chemical complex building ability.