Ab initio molecular orbital study of the rearrangement of fluoroallene to singlet fluorovinylmethylene
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...
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Published in | Journal of molecular structure. Theochem Vol. 312; no. 1; pp. 23 - 33 |
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Main Authors | , , |
Format | Journal Article |
Language | English |
Published |
Amsterdam
Elsevier B.V
1994
Elsevier Science |
Subjects | |
Online Access | Get full text |
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Summary: | 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. |
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ISSN: | 0166-1280 1872-7999 |
DOI: | 10.1016/S0166-1280(09)80004-3 |