MINDO/3 MO method has been used to study the reactions of peroxyformic acid with ethylene and substituted ethylenes. The results show that the reactions of RCH=CH2 (R = H, Me, CHO, NO2) with peroxyformic acid are electrophilic reactions. The activation energy decreases with R being electron donating substituent, while it increases by electron withdrawing substituents. Besides, when R = H, the transition structure (TS1) possesses local symmetry, as for R = Me, CHO, NO2, this symmetry no longer exists.

Key words: REACTION MECHANISM, PROPENE, PROPENAL, ETHYLENE, QUANTUM CHEMISTRY, ETHYLENE P, MOLECULAR ORBITAL THEORY, FORMIC ACID P, PEROXIDE, NITRO HYDROCARBON