The energies of the frontier molecular orbitals of organic compounds are relevant to the reactivity and properties of those compounds. While the ionization potentials are always positive (indicating that it takes work to ionize the neutral molecule), electron affinities (EAs) can be either positive or negative. Negative EAs correspond to temporary anion (TA) states in which the anion is less stable than the neutral. TAs are characterized by both an energy for electron attachment and a lifetime for spontaneous loss of an electron. Computation modelling of TAs poses a challenge for computational chemistry. In this poster, the stabilization method is used to determine the energies and lifetimes of the TA states of cis- and trans-1,3,5 hexatriene. Results, at various level of theory, are compared to experiment and other computational methods.

Stabilization calculations on the anion states of cis- and trans-1,3,5 hexatriene

2019 Spring National Meeting

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