J.H. Kaufman, Owen R. Melroy, et al.
Synthetic Metals
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.
J.H. Kaufman, Owen R. Melroy, et al.
Synthetic Metals
Corneliu Constantinescu
SPIE Optical Engineering + Applications 2009
Ming L. Yu
Physical Review B
Zelek S. Herman, Robert F. Kirchner, et al.
Inorganic Chemistry