peroxydecanoid acid

Molecular modeling of the isoquinoline and hinaldyne reaction of oxidation by peroxyacids

Optimal-geometric structures of molecules was calculated with semi-empirical quantum-chemical methods. The heat of formation (ΔHf), the heat of reaction (ΔHex) was found. Numerical values of ΔHf was calculated theoretically is satisfactorily coincide with the data obtained experimentally.