Jana, DanielWodrich, MatthewCorminboeuf, Clemence2012-02-092012-02-092012-02-09201210.1021/jo202606vhttps://infoscience.epfl.ch/handle/20.500.14299/77617WOS:000300915900052A direct relationship exists between the properties of substituted semibullvalenes and their Cope rearrangement activation barrier. This unique correlation not only enables the determination of kinetic data from ground state information, but also provides a rationalization for the extent to which ground state properties are altered with respect to their "normal" values (i.e., that of their localized Lewis structure). Examination of electron density distribution, geometrical parameters, and J-coupling constant differences between canonical and Lewis structures deliver quantitative evidence for the structure correlation principle.Structure-Correlation PrinciplesCope rearrangementsdensity functional theorytext::journal::journal article::research article