| Autor: |
Todorov, P.D., Koper, C., van Lenthe, J.H., Jenneskens, L.W. |
| Přispěvatelé: |
Chemical Biology & Organic Chemistry, Fysisch-organische chemie van geordende systemen, Quantumchemie, Dep Scheikunde |
| Rok vydání: |
2008 |
| Popis: |
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. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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