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• W2084145278 abstract "The [2+2] cycloreversion reaction of the cyclobutane radical cation was studied using high-level MO and DFT methods. Three distinct, but energetically very similar, structures are located for the cyclobutane radical cation: a parallelogram that corresponds to the minimum on the Jahn−Teller surface, a rhombus, corresponding to a transition structure connecting two parallelograms, and a rectangle that is a second-order saddle point. Intrinsic reaction coordinate calculations show that the reaction proceeds in a concerted fashion. The calculated reaction mode is not consistent with a putative acyclic intermediate, but rather shifts the two ethylene fragments relative to each other. The transition structure connects the product complex to the parallelogram structure of the cyclobutane radical cation. The overall thermochemistry calculated by the QCISD(T)//QCISD and the B3LYP methods are in good agreement with the available experimental data. It is shown that the experimental hyperfine coupling constants do not imply a puckered structure, as claimed earlier. The electronic structure and magnetic properties of the transition structure are elucidated by NICS calculations." @default.
• W2084145278 created "2016-06-24" @default.
• W2084145278 creator A5029114040 @default.
• W2084145278 date "1999-09-01" @default.
• W2084145278 modified "2023-10-16" @default.
• W2084145278 title "Structure and [2+2] Cycloreversion of the Cyclobutane Radical Cation" @default.
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• W2084145278 doi "https://doi.org/10.1021/jp991917r" @default.
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