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Theoretica chimica acta

, Volume 94, Issue 3, pp 143–154 | Cite as

A theoretical determination of the electronic spectrum of Methylenecyclopropene

  • Manuela Merchant
  • Remedios González-Luque
  • Björn O. Roos
Article

Abstract

The vertical electronic spectrum of methylenecyclopropene, the prototype of the nonalternant hydrocarbons known as fulvenes, has been studied using multiconfigurational second-order perturbation theory. The calculations comprise three valence states and the 3s, 3p, and 3d members of the Rydberg series converging to the first π ionization limit. Vertical excitation energies to three valence states are found at 4.13, 6.12, and 6.82 eV. The second of them corresponds to an excitation from the highest occupied σ orbital to a π* orbital, while the other two are π → π* excitations. The third transition gives rise to the most intense feature in the electronic spectrum. The results are rationalized within the scheme of two interacting double bonds. Comparisons are made between this and the previous theoretical calculations of the electronic spectra of related systems and also between the available experimental data of methylenecyclopropene in solution.

Key words

Electronic spectrum Methylene cyclopropene 

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Copyright information

© Springer-Verlag 1996

Authors and Affiliations

  • Manuela Merchant
    • 1
  • Remedios González-Luque
    • 1
  • Björn O. Roos
    • 2
  1. 1.Departamento de Química FísicaUniversitat de ValènciaValenciaSpain
  2. 2.Department of Theoretical ChemistryChemical CenterLundSweden

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