Modeling the Reaction of Carboxylic Acids and Isonitriles in a Self-Assembled Capsule.

ABSTRACT: Quantum chemical calculations were used to study the reaction of carboxylic acids with isonitriles inside a resorcinarene-based self-assembled capsule. Experimentally, it has been shown that the reactions between p-tolylacetic acid and n-butyl isonitrile or isopropyl isonitrile behave differently in the presence of the capsule compared both with each other and also with their solution counterparts. Herein, the reasons for these divergent behaviors are addressed by comparing the detailed energy profiles for the reactions of the two isonitriles inside and outside the capsule. An energy decomposition analysis was conducted to quantify the different factors affecting the reactivity. The calculations reproduce the experimental findings very well. Thus, encapsulation leads to lowering of the ene

SUBMITTER: Daver H 

PROVIDER: S-EPMC7522688 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature