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| - The C4H4•+ Potential Energy Surface. 2. The Jahn−Teller Stabilization of IonizedTetrahedrane and Its Rearrangement to Cyclobutadiene Radical Cation,1
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| - The Jahn−Teller potential energy surface of the radical cationof tetrahedrane is explored by quantum chemicalcalculations and modeled analytically. The first- and second-ordervibronic constants are evaluated. Therearrangement to the cyclobutadiene radical cation, which waspreviously predicted to occur with no activation,is investigated by the same quantum chemical method(CCSD(T)/cc-pVTZ//QCISD/6-31G*). It is shownthat the localization of the HOMO which is necessary for adiabaticcrossover requires some energy, whichleads to a 0 K activation barrier of 4.3 kcal/mol for the process.It is concluded that the radical cations ofsubstituted tetrahedranes should persist at low temperatures if theycan be formed with little excess energy.
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