Singlet states of benzonitrile and p-dimethylaminobenzonitrile

Frederick D Lewis*, Bruce Holman

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

Abstract

The effect of nitrile geometry (linear vs. bent) on the singlet-state properties of benzonitrile and p-dimethylaminobenzonitrile has been investigated by means of INDO/S calculations. A low-energy bent singlet state of benzonitrile has been identified and apparently is the hidden state previously detected by Huang and Lombardi. The role of this state in the photochemical cycloaddition reactions of benzonitrile is discussed. A low-energy bent state has also been identified for p-dimethylaminobenzonitrile; however, it does not appear to be either of the two fluorescent states observed for this molecule.

Original languageEnglish (US)
Pages (from-to)2326-2328
Number of pages3
JournalJournal of Physical Chemistry
Volume84
Issue number18
DOIs
StatePublished - Jan 1 1980

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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