Publication
Journal of Molecular Structure: THEOCHEM
Paper
Ab initio molecular orbital study of the rearrangement of fluoroallene to singlet fluorovinylmethylene
Abstract
The rearrangement of fluoroallene (FAL) to singlet fluorovinylmethylene (FVM) is studied by using ab initio closed-shell SCF gradient and Møller-Plesset perturbation methods. It is found from the present results that among 1,2 hydrogen migration pathways from FAL to singlet FVM, the pathway to 3-FVM has the lowest potential energy barrier height which is estimated to be 67.8 kcal mol-1, that is 3.8 kcal mol-1 lower than the barrier height for the 1,2 hydrogen migration pathway from allene (AL) to singlet vinylmethylene (VM), and that 1,2 fluorine migration is energetically less favorable than 1,2 hydrogen migration reactions. © 1994, Elsevier Science B.V. All rights reserved. All rights reserved.