Quantum‐chemical approaches in the study of fullerene and its derivatives by the example of the most typical cycloaddition reactions: A review

In the past two decades, quantum chemistry has become an indispensable tool for reliable interpretation of experimental measurements a wide range molecular properties fullerene and its derivatives. Among modern quantum-chemical methods analysis, preference is given to density functional theory. This review describes computational studies that demonstrate rather comprehensively prospects calculations in many fields derivatives, such as geometric parameters, stability structures, spectroscopic properties, electronic nature bonds, thermochemistry, simulation kinetics mechanism processes. The focuses on most typical cycloaddition reactions Diels–Alder, Prato Bingel–Hirsch reactions. general trends scientific this area are also discussed references provided where readers can find technical details approaches may be interest them.