34 Since all experimental rearrangements were optimised to give full conversion of VCP after 17 hours, a strong trend was apparent between the corrected Δ G ‡ values for VCPR with reaction temperatures using either M05-2X/6-31+G* ( Fig. 8 ) or B3LYP/6-31G* methods (see ESI † ).
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A computational triage approach to the synthesis of novel difluorocyclopentenes and fluorinated cycloheptadienes using thermal rearrangements.
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