Structural Stabilities and Self-Assembly of Cucurbit[n]uril (n = 4-7) and Decamethylcucurbit[n]uril (n = 4-6): A Theoretical Study

摘要

Relative stabilities of cucurbit[n]uril homologues (CB[n]; n = 4-7) and decamethylcucurbit[n]uril homologues (DCB[n]; n = 4-6) have been inspected with ab initio and density functional theory (DFT) calculations.