The inertia principle and implementation in the cycloaddition reaction with aromatic heterocycles performed with AM1 semiempirical and density functional theory study

摘要

The inertia of the chemical system as a principle for qualitative evaluation of reactivity was introduced and examined on the addition of of acetylene derivatives to furan. The principle was further elaborated in the examples of maleimide and cyclopentene addition to heterocyclic aromatic compounds and their activated derivatives. All qualitative results obtained were confirmed by computation activation barriers for the studied reactions. The validity and usefulness of the inertia principle were discussed.