Preparative Organic Chemistry
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ChemInform Abstract: [2 + 2 + 2]-Cycloreversion Reactions: A Theoretical Elucidation of Thermodynamic and Through-Bond Coupling Effects on Activation Energies.
First published: 10 June 2010
Abstract
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ChemInform Abstract
Retro [2 + 2 + 2]-cycloaddition reactions of cyclohexane and ten fused cyclohexanes are studied computationally with B3LYP/6-31G* and CASSCF methods. Concerted cycloreversions are favored over stepwise processes. The preference for cycloreversion of three-membered fused cyclohexanes over four-membered ones is explained by examining the orbital interactions through bonds.
