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 inJournal of molecular structure. Theochem Vol. 312; no. 1; pp. 23 - 33
Main Authors Honjou, Nobumitsu, Pacansky, Jacob, Yoshimine, Megumu
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 1994
Elsevier Science
Subjects
Chemistry
Exact sciences and technology
Kinetics and mechanisms
Organic chemistry
Reactivity and mechanisms
SCF method
Molecular structure
Ab initio method
Isomerization
Transition state
Theoretical study
Reaction mechanism
Molecular rearrangement
Electron correlation
Fluorine Organic compounds
Moller Plesset partition
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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.
ISSN:0166-1280
1872-7999
DOI:10.1016/S0166-1280(09)80004-3