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Kim, Kwang S.
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Aromatic Excimers: Ab Initio and TD-DFT Study

Author(s)
Kolaski, MaciejArunkumar, C. R.Kim, Kwang S.
Issued Date
2013-01
DOI
10.1021/ct300350m
URI
https://scholarworks.unist.ac.kr/handle/201301/5572
Fulltext
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84872140542
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.
Publisher
AMER CHEMICAL SOC
ISSN
1549-9618
Keyword
DENSITY-FUNCTIONAL THEORYPOTENTIAL-ENERGY SURFACEDEGENERATE PERTURBATION-THEORYDER-WAALS COMPLEXESPI-PI INTERACTIONSBENZENE DIMERSEMIEMPIRICAL THEORYELECTRON-AFFINITIESCOUPLING-CONSTANTSORGANIC-MOLECULES

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