Oxidized metabolites from cyclopenta-fused polycyclic aromatic hydrocarbons (CP-PAHs). A DFT model study of their carbocations formed by epoxide ring opening

Gabriela L. Borosky, Kenneth K. Laali

Research output: Contribution to journalArticlepeer-review

Original languageEnglish
Pages (from-to)810-818
Number of pages9
JournalJournal of Physical Organic Chemistry
Volume23
Issue number9
DOIs
StatePublished - Sep 2010

ASJC Scopus Subject Areas

  • Physical and Theoretical Chemistry
  • Organic Chemistry

Keywords

  • Cyclopenta-fused polycyclic aromatic hydrocarbons (CP-PAHs)
  • DFT calculations
  • ONIOM method
  • PAH carbocations
  • PAH-DNA adducts
  • Structurereactivity relationships

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