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Abstract
The electronic spectrum of 7-hydroxyquinoline has been studied by using ab initio Multi-State Multi-Reference Møller-Plesset Second-Order Perturbation Theory (MSMRMP2). The energy range up to 6.5 eV is taken into consideration. The lowest π–π* transition is calculated to have an energy of 3.65 eV in good agreement with experimental data. Several other π–π* transitions are predicted to have excitation energies of 4.93, 5.20, 5.47, and 6.08 eV. Excitations out of the highest occupied σ orbital into the lowest unoccupied π* orbitals are computed to occur at 5.28 and 6.44 eV. The π–σ* transition is predicted at 5.87 eV. The σ* orbital involved is identified as the Rydberg 3s orbital having antibonding character along the OH bond.
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Authors (5)
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Sigrid Peyerimhoff
- Universität Bonn Institut für Physikalische und Theoretische Chemie
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Michael Hanrath
- Universität Köln Institut für Theoretische Chemie
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Oh-Hoon Kwon
- Seoul National University School of Chemistry
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Du-Jeon Jang
- Seoul National University School of Chemistry
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Details
- Category:
- Articles
- Type:
- artykuł w czasopiśmie wyróżnionym w JCR
- Published in:
-
CHEMISTRY LETTERS
no. 34,
edition 3,
pages 330 - 331,
ISSN: 0366-7022 - Language:
- English
- Publication year:
- 2005
- Bibliographic description:
- Franz J., Peyerimhoff S., Hanrath M., Kwon O., Jang D.: Ab Initio Study of the Electronic Spectrum of 7-Hydroxyquinoline// CHEMISTRY LETTERS. -Vol. 34, iss. 3 (2005), s.330-331
- DOI:
- Digital Object Identifier (open in new tab) 10.1246/cl.2005.330
- Verified by:
- Gdańsk University of Technology
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