Gas phase adiabatic electron affinities of cyclopenta-fused polycyclic aromatic hydrocarbons

P.D. Todorov; C. Koper; J.H. van Lenthe; L.W. Jenneskens

Gas phase adiabatic electron affinities of cyclopenta-fused polycyclic aromatic hydrocarbons

P.D. Todorov, C. Koper, J.H. van Lenthe, L.W. Jenneskens

Dept of Chemistry

Research output: Contribution to journal › Article › Academic › peer-review

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.

Original language	Undefined/Unknown
Pages (from-to)	30-35
Number of pages	6
Journal	Chemical Physics Letters
Volume	454
Issue number	1-3
Publication status	Published - 2008

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title = "Gas phase adiabatic electron affinities of cyclopenta-fused polycyclic aromatic hydrocarbons",

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.",

author = "P.D. Todorov and C. Koper and {van Lenthe}, J.H. and L.W. Jenneskens",

year = "2008",

language = "Undefined/Unknown",

volume = "454",

pages = "30--35",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier BV",

number = "1-3",

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T1 - Gas phase adiabatic electron affinities of cyclopenta-fused polycyclic aromatic hydrocarbons

AU - Todorov, P.D.

AU - Koper, C.

AU - van Lenthe, J.H.

AU - Jenneskens, L.W.

PY - 2008

Y1 - 2008

N2 - 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.

AB - 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.

M3 - Article

SN - 0009-2614

VL - 454

SP - 30

EP - 35

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -