An Ab initio theoretical study of the eliminative ring fission in cyclopropylmethanide and cyclobutylmethanide

摘要: Ab initio computations of the eliminative ring fission cyclobutylmethanide and cyclopropylmethanide have been performed by completely optimizing stable geometrical structures cyclic open-chain minima as well transition for opening. These results show that state four-membered opening occurs later (in a sense) along reaction path than three-membered opening, difference in activation energy is negligibly small. The strain nearly equal to cyclopropylmethanide, but released more gradually during ring. acceleration due substantial comparable magnitude two openings, corresponding release about three fourths initial states.