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 (DCB[n]; 4−6) have been inspected with ab initio density functional theory (DFT) calculations. Results show that CB[6] CB[7] are more stable among CB[n] DCB[5] DCB[n] homologues, which confirms the previous experiments. This is also supported in consideration puckering angles respective dimeric building units. Our investigation on template effect formation CB DCB macrocyclic structure suggests H3O+ important tethering units being added to course reaction. The presence acid tends favor structures smaller-size homologues. Thus, contents experiments, our calculations explain why major products. Moreover, it explains considerable amount could be obtained recent report am...