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Acidity of benzo- and Naphtocyclopropene. Gas phase and ab initio study

Acidity of benzocyclopropene and naphthocyclopropene was calculated by MP2/6-311+G**//MP2/6-31G* method. The calculated values were compared with the acidities measured in gas-phase using flowing afterglow technique. Increased acidities of the investigated compounds with respect to the parent cyclopropene were ascribed to the delocalization of the negative charge to aromatic subunit and pyramidalization of anionic center what reduces antiaromatic interaction within three-membered ring.

acidity; gas-phase chemistry; quantum chemical calculations; antiaromaticity

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