Quantum chemical study on a new mechanism of one‐carbon unit transfer reaction: The water‐assisted mechanism

It is a theoretical study on the water-assisted mechanism of one-carbon unit transfer reaction, in which the energy barrier for each aansition state lowered by about 80-1100 kJ/mol when compared with the one in no-water-involved mechanism. The water-assisted path 4 is the favorite reaction way. Our results well explained the presumption from experiments.