Title of article
Gas phase adiabatic electron affinities of cyclopenta-fused polycyclic aromatic hydrocarbons
Author/Authors
Todorov، نويسنده , , Petar D. and Koper، نويسنده , , Carola and van Lenthe، نويسنده , , Joop H. and Jenneskens، نويسنده , , Leonardus W.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2008
Pages
6
From page
30
To page
35
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.
Journal title
Chemical Physics Letters
Serial Year
2008
Journal title
Chemical Physics Letters
Record number
1923650
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