New class of Non‐Kekulé radical polymethines: Theoretical study |
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| Authors: | N Tyutyulkov N Drebov A Staykov A Tadjer |
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| Institution: | 1. University of Sofia, Faculty of Chemistry, Department of Physical Chemistry, 1 J. Bourchier Blvd., 1164 Sofia, Bulgaria;2. Wilhelm Ostwald Institut für Physikalische und Theoretische Chemie, Johannisallee 29, D‐04103 Leipzig, GermanyUniversity of Sofia, Faculty of Chemistry, Department of Physical Chemistry, 1 J. Bourchier Blvd., 1164 Sofia, Bulgaria;3. Wilhelm Ostwald Institut für Physikalische und Theoretische Chemie, Johannisallee 29, D‐04103 Leipzig, Germany |
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| 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. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 |
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| Keywords: | polymethine monoradicals Non‐Kekulé systems excitation energies charge‐transfer transitions |
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