A computational study for the reaction mechanism of metal-free cyanomethylation of aryl alkynoates with acetonitrile

A computational study of metal-free cyanomethylation and cyclization of aryl alkynoates with acetonitrile is carried out employing density functional theory and high-level coupled-cluster methods, such as [CCSD(T)].

A computational study for the reaction mechanism of 2,2-azobis(isobutyronitrile)-initiated oxidative cleavage of the geminal alkenes

A computational study of 2,2-azobis(isobutyronitrile) (AIBN)-initiated aerobic oxidative cleavage of alkenes is carried out employing density functional theory (DFT) and high-level coupled-cluster methods, such as coupled-cluster singles and doubles with...