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Potential energy surface as a key to understanding the structure and properties of short-living radical ions of cyclic organic molecules Full article

Journal International Journal of Quantum Chemistry
ISSN: 0020-7608 , E-ISSN: 1097-461X
Output data Year: 2016, Volume: 116, Number: 3, Pages: 161-173 Pages count : 13 DOI: 10.1002/qua.24999
Tags Jahn-Teller effect; avoided crossing; pseudorotation in low-symmetric radical ions; hyperfine coupling; C-Hal bond cleavage
Authors Shchegoleva Lyudmila N. 1 , Beregovaya Irina V. 1
Affiliations
1 (Данные Web of science) Russian Acad Sci, Siberian Branch, NN Vorozhtsov Novosibirsk Inst Organ Chem, Lab Phys Res Methods, Novosibirsk 630090, Russia

Abstract: The review proposed summarizes the results of investigations on the adiabatic potential energy surfaces (PESes) for the radical ions of some derivatives of highly symmetric organic molecules such as benzene and cyclohexane. The results obtained show that the main feature of the PESes of highly symmetric Jahn-Teller ions, namely conical intersection, may persist for their low-symmetric derivatives. Hence, their PESes have a pseudorotational shape resulting from the intersection avoidance. A distinctive feature of radical anions of fluorine containing aromatic compounds is the planar structure disturbance due to the vibronic coupling of the ground and low-lying excited sigma states. The data on the PES structure including the positions and relative energies of its extrema, curvature in their vicinity, and stationary point interrelations provide the foundation for understanding the spectral properties and reactivity of radical ionic species. Examples of applying the PES study results to experimental data interpretation are given. (c) 2015 Wiley Periodicals, Inc.
Cite: Shchegoleva L.N. , Beregovaya I.V.
Potential energy surface as a key to understanding the structure and properties of short-living radical ions of cyclic organic molecules
International Journal of Quantum Chemistry. 2016. V.116. N3. P.161-173. DOI: 10.1002/qua.24999 WOS Scopus OpenAlex
Files: Full text from publisher
Dates:
Published online: Aug 27, 2015
Published print: Feb 5, 2016
Identifiers:
Web of science: WOS:000367385300002
Scopus: 2-s2.0-84955187221
OpenAlex: W1873501726
Citing:
DB Citing
Web of science 11
Scopus 11
OpenAlex 12
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