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6921638 
Journal Article 
Is cyclobutadiene really highly destabilized by antiaromaticity? 
Wu, JIC; Mo, Y; Evangelista, FA; Schleyer, PvonR; , 
2012 
Yes 
Chemical Communications
ISSN: 1359-7345
EISSN: 1364-548X 
ROYAL SOC CHEMISTRY 
CAMBRIDGE 
8437-8439 
22801355 
WOS:000306747000042 
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)).