Is cyclobutadiene really highly destabilized by antiaromaticity?
نویسندگان
چکیده
The high energy of cyclobutadiene (CBD) is not due primarily to "anti-aromaticity," but rather to angle strain, torsional strain, and Pauli repulsion between the parallel CC bonds. Estimations including block-localized wavefunction (BLW) computations conclude that the enormous ring strain (ca. 60 kcal mol(-1)) far exceeds its antiaromatic destabilization (only 16.5 kcal mol(-1)).
منابع مشابه
Aromaticity/Antiaromaticity in Cyclic Conjugated Hydrocarbons
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ورودعنوان ژورنال:
- Chemical communications
دوره 48 67 شماره
صفحات -
تاریخ انتشار 2012