New class of non-Kekulé radical polymethines: Theoretical study

N. Tyutyulkov, N. Drebov, A. Staykov, A. Tadjer

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

A new class of open-shell polymethine monoradicals, possessing nonbonding molecular orbitals (NBMO) and very low excitation energies, was investigated theoretically. The radicals are derivatives of the stable 2-azaphenalenyl radical. Since in the ground state the NBMO is strictly localized within a molecular fragment, the electron transitions are connected with a substantial charge-transfer.

Original languageEnglish
Pages (from-to)1396-1404
Number of pages9
JournalInternational Journal of Quantum Chemistry
Volume107
Issue number6
DOIs
Publication statusPublished - May 1 2007
Externally publishedYes

Fingerprint

Molecular orbitals
molecular orbitals
Excitation energy
electron transitions
Electron transitions
Ground state
Charge transfer
charge transfer
fragments
Derivatives
ground state
excitation
energy
VPM chloride

All Science Journal Classification (ASJC) codes

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

Cite this

New class of non-Kekulé radical polymethines : Theoretical study. / Tyutyulkov, N.; Drebov, N.; Staykov, A.; Tadjer, A.

In: International Journal of Quantum Chemistry, Vol. 107, No. 6, 01.05.2007, p. 1396-1404.

Research output: Contribution to journalArticle

Tyutyulkov, N. ; Drebov, N. ; Staykov, A. ; Tadjer, A. / New class of non-Kekulé radical polymethines : Theoretical study. In: International Journal of Quantum Chemistry. 2007 ; Vol. 107, No. 6. pp. 1396-1404.
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