A DFT Study of Vibrational Spectra and Mutagenicity Predictions of Mononitrated Fluoranthenes

Kefa K. Onchoke, Jorge J. Ojeda

Research output: Contribution to journalArticlepeer-review

Original languageEnglish
Pages (from-to)473-500
Number of pages28
JournalPolycyclic Aromatic Compounds
Volume33
Issue number5
DOIs
StatePublished - Oct 2013

ASJC Scopus Subject Areas

  • Organic Chemistry
  • Polymers and Plastics
  • Materials Chemistry

Keywords

  • DFT
  • IR/Raman spectra
  • dipole moments
  • infrared-mutagenicity correlations
  • nitrofluoranthenes
  • potential energy distributions
  • symmetric/asymmetric nitro stretch

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