New class of non-Kekulé radical polymethines: Theoretical study

N. Tyutyulkov; N. Drebov; A. Staykov; A. Tadjer

doi:10.1002/qua.21270

New class of non-Kekulé radical polymethines: Theoretical study

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

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	1396-1404
Number of pages	9
Journal	International Journal of Quantum Chemistry
Volume	107
Issue number	6
DOIs	https://doi.org/10.1002/qua.21270
Publication status	Published - May 2007
Externally published	Yes

All Science Journal Classification (ASJC) codes

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

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10.1002/qua.21270

Cite this

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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.",

author = "N. Tyutyulkov and N. Drebov and A. Staykov and A. Tadjer",

year = "2007",

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AU - Drebov, N.

AU - Staykov, A.

AU - Tadjer, A.

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AB - 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.

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New class of non-Kekulé radical polymethines: Theoretical study

Abstract

All Science Journal Classification (ASJC) codes

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