Potential energy surfaces of fluorobenzene radical anions Full article
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International Journal of Quantum Chemistry
ISSN: 0020-7608 , E-ISSN: 1097-461X |
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| Output data | Year: 2002, Volume: 88, Number: 4, Pages: 481-488 Pages count : DOI: 10.1002/qua.10195 | ||
| Tags | potential energy surfaces; benzene radical anions; pseudorotation; fluorination; Mobius band | ||
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Abstract:
Ab initio ROHF/6-31+G* and MP2/6-31+G*//ROHF/6-31+G* calculations were used to consider fluorination's effect on potential energy surfaces (PESs) of benzene radical anion's (RAs). The Hartree-Fock PESs of symmetrically fluorinated radical anions were found to be pseudorotation surfaces. Unlike the benzene anion PES, pseudorotation surfaces include nonplanar structures. A Mobius band may represent the pseudorotation scheme of C6H6- stationary structures. Cutting the band out, we may obtain a pseudorotation scheme peculiar to C6F6-. This way of PES scheme building is also applicable to partially fluorinated RAs. A complicated structure of fluorinated anions' PES results from the avoided crossing of pi states closed in energy together with the presence of a low-lying vibronically active excited sigma state. The number of stationary structures involved in pseudorotation varies in the series of anions, and may be changed at a higher level of calculations. (C) 2002 Wiley Periodicals, Inc.
Cite:
Beregovaya I.
, Shchegoleva L.
Potential energy surfaces of fluorobenzene radical anions
International Journal of Quantum Chemistry. 2002. V.88. N4. P.481-488. DOI: 10.1002/qua.10195 WOS Scopus OpenAlex
Potential energy surfaces of fluorobenzene radical anions
International Journal of Quantum Chemistry. 2002. V.88. N4. P.481-488. DOI: 10.1002/qua.10195 WOS Scopus OpenAlex
Dates:
| Published online: | Apr 26, 2002 |
| Published print: | Jun 15, 2002 |
Identifiers:
| Web of science: | WOS:000175473600016 |
| Scopus: | 2-s2.0-0037097240 |
| OpenAlex: | W2084313175 |