A theoretical study of the structure and energetics of stacked dimers of polycyclic aromatic hydrocarbons. Application of INDO 1/S method to singlet excimers of naphthalene and phenanthrene

Rovshan Sadygov, Edward C. Lim

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

We show here that, with the incorporation of intermolecular distance dependence of π-σ interactions, the INDO 1/S method promises to be a very useful tool for investigating the structure and energetics of singlet excimers of polycyclic aromatic hydrocarbons. Application of the method to naphthalene yields binding energies and vertical transition energies (in absorption and in emission) of the singlet excimer which are in good agreement with experiment. The method also provides a possible explanation for the failure of phenanthrene to exhibit excimer fluorescence or the self-quenching of the monomer fluorescence.

Original languageEnglish (US)
Pages (from-to)441-447
Number of pages7
JournalChemical Physics Letters
Volume225
Issue number4-6
DOIs
StatePublished - Aug 5 1994
Externally publishedYes

Fingerprint

phenanthrene
Polycyclic Aromatic Hydrocarbons
polycyclic aromatic hydrocarbons
excimers
naphthalene
Dimers
Fluorescence
dimers
Binding energy
Quenching
fluorescence
Monomers
monomers
binding energy
quenching
Experiments
interactions
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

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AB - We show here that, with the incorporation of intermolecular distance dependence of π-σ interactions, the INDO 1/S method promises to be a very useful tool for investigating the structure and energetics of singlet excimers of polycyclic aromatic hydrocarbons. Application of the method to naphthalene yields binding energies and vertical transition energies (in absorption and in emission) of the singlet excimer which are in good agreement with experiment. The method also provides a possible explanation for the failure of phenanthrene to exhibit excimer fluorescence or the self-quenching of the monomer fluorescence.

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