in this study, functionalized β-cyclodextrin (β-cd) by aldehyde group was investigated as an oxidase enzyme mimic for the amino phenol oxidation. all calculations were performed by gaussian 09 package using two layers oniom method at the oniom (mpw1pw91/6-311++g(d,p)/uff) level. in the first step, h2o2 is encapsulated in the hydrophobic cavity. in the second step, h2o2 molecule oxidized the ald...

In this study, functionalized β-cyclodextrin (β-CD) by aldehyde group was investigated as an oxidase enzyme mimic for the amino phenol oxidation. All calculations were performed by GAUSSIAN 09 package using two layers ONIOM method at the ONIOM (MPW1PW91/6-311++G(d,p)/UFF) level. In the first step, H2O2 is encapsulated in the hydrophobic cavity. In the second step, H2<...