Quantum Chemical Investigations of Reactive Intermediates. Carbocations and Alkyl Radicals

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Using high-level quantum chemical ab initio calculations employing large basis sets and including effects of electron correlation, various small carbocations and alkyl radicals are studied. Equilibrium structures, relative stabilities, harmonic frequencies and potential energy surfaces are determined and, where available, compared to experimental data. The importance of computational methods as a tool complementing experimental approaches for studying short-lived reactive intermediates is stressed.