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- W1994609404 abstract "Abstract Ab initio theoretical studies at SCF and MP2 levels with various basis sets on thermal cyclization of perfluorobuta-1,3-diene ( 3 ) to perfluorocyclobutene ( 4 ) confirm the experimentally observed reversal of relative stabilities on perfluorination of buta-1,3-diene ( 1 ) and cyclobutene ( 2 ). The transition structures follow Hammond's postulate. The effect of fluorine substitution on sp 2 and sp 3 hybridized carbon centres are analysed using the relative energies of mono-, di-, tri- and tetra- fluoroderivatives of butadiene and cyclobutene ( 5–18 ) at HF/6-31G ∗ level. The reversal of relative stabilities of perfluorination is attributed to the increasing destabilization on polyfluorination at sp 2 -C." @default.
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- W1994609404 date "1996-12-01" @default.
- W1994609404 modified "2023-09-27" @default.
- W1994609404 title "An ab initio MO study of perfluoro-effect in thermal cyclization of buta-1,3-diene to cyclobutene" @default.
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- W1994609404 doi "https://doi.org/10.1016/s0166-1280(96)80033-9" @default.
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