Gas phase adiabatic electron affinities of cyclopenta-fused polycyclic aromatic hydrocarbons
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Publication date
2008
Authors
Todorov, P.D.
Koper, C.
van Lenthe, J.H.
Jenneskens, L.W.
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Abstract
The B3LYP/DZP++ adiabatic electron affinity (AEA) of nine (non)-alternant polycyclic aromatic hydrocarbons are reported and discussed. Calculations became feasible for molecules this size by projecting out the near-linearly dependent part of the one-electron basis. Non-alternant PAH consisting of an alternant PAH core modified by peri-annulation with unsaturated five-membered rings (CP-PAHs) possess markedly enhanced AEAs.
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Todorov, P D, Koper, C, van Lenthe, J H & Jenneskens, L W 2008, 'Gas phase adiabatic electron affinities of cyclopenta-fused polycyclic aromatic hydrocarbons', Chemical Physics Letters, vol. 454, no. 1-3, pp. 30-35.