Abstract:2008) Theoretical study on the mechanism for the reaction of pentafulvenone with HNC in singlet and triplet states, interconversions and solvation effect,The mechanism for the reaction of pentafulvenone with HNC in singlet and triplet states is studied theoretically at MP2/6-311þG**//B3LYP/6-311þG** level. Eleven singlet and two triplet stable points, 21 singlet and 11 triplet transition states are found. The results show that the reaction has two attacking modes, which are HNC attacking carbon-oxygen and carb… Show more
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