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Kim, Kwang S.
Center for Superfunctional Materials (CSM)
Research Interests
  • Theoretical/experimental nanosciences, molecular electronics spectroscopy, energy materials

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Aromatic Excimers: Ab Initio and TD-DFT Study

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Title
Aromatic Excimers: Ab Initio and TD-DFT Study
Author
Kolaski, MaciejArunkumar, C. R.Kim, Kwang S.
Keywords
DENSITY-FUNCTIONAL THEORY; POTENTIAL-ENERGY SURFACE; DEGENERATE PERTURBATION-THEORY; DER-WAALS COMPLEXES; PI-PI INTERACTIONS; BENZENE DIMER; SEMIEMPIRICAL THEORY; ELECTRON-AFFINITIES; COUPLING-CONSTANTS; ORGANIC-MOLECULES
Issue Date
2013-01
Publisher
AMER CHEMICAL SOC
Citation
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.9, no.1, pp.847 - 856
Abstract
Excited dimers (excimers) formed by aromatic molecules are important in biological systems as well as in chemical sensing. The structure of many biological systems is governed by excimer formation. Since theoretical studies of such systems provide important information about mutual arrangement of aromatic molecules in structural biology, we carried out extensive calculations on the benzene excimer using EOM-CCSD, RI-CC2, CASPT2, and TD-DFT approaches. For the benzene excimer, we evaluate the reliability of the TD-DFT method based on the B3LYP, PBE, PBE0, and ωPBEh functionals. We extended the calculations to naphthalene, anthracene, and pyrene excimers. We find that nearly parallel stacked forms are the minimum energy structure. On the basis of the benzene to pyrene excimers, we might roughly estimate the equilibrium layer-to-layer distance for bilayer-long arenes in the first singlet excited state, which is predicted to be bound.
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DOI
10.1021/ct300350m
ISSN
1549-9618
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PHY_Journal Papers
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