1966
DOI: 10.1080/00268976600101441
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Vibronic effects on electron resonance spectra: the alkyl cyclooctatetraene anions

Abstract: Configuration interaction, vibronic coupling and thermal population of excited states are all expected to occur in the alkyl cyclooctatetraene anions. The importance of these effects in determining the electron resonance spectra of these species is investigated theoretically and the results compared with experiment. It is concluded that vibronic coupling plays an important role.

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Cited by 12 publications
(6 citation statements)
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“…The eight equivalent protons have a coupling constant of −3.209 G, which is well within the range expected for a planar anion radical. , Calculation 4 and experiment ,,, also agree that, unlike the tub-shaped neutral COT, the radical anion (COT -• ) is planar. The necessary Jahn-Teller distortion from D 8 h symmetry comes from a b 2g distortion leading to a pair of rapidly interconverting D 4 h equilibrium geometries with alternating bond lengths (Figure ) 1 Pictorial representation of the Jahn-Teller distortion of D 8 h COT anion radical to the bond length alternating and bond angle alternating D 4 h geometries.…”
Section: Introductionmentioning
confidence: 99%
“…The eight equivalent protons have a coupling constant of −3.209 G, which is well within the range expected for a planar anion radical. , Calculation 4 and experiment ,,, also agree that, unlike the tub-shaped neutral COT, the radical anion (COT -• ) is planar. The necessary Jahn-Teller distortion from D 8 h symmetry comes from a b 2g distortion leading to a pair of rapidly interconverting D 4 h equilibrium geometries with alternating bond lengths (Figure ) 1 Pictorial representation of the Jahn-Teller distortion of D 8 h COT anion radical to the bond length alternating and bond angle alternating D 4 h geometries.…”
Section: Introductionmentioning
confidence: 99%
“…Since there is only one electron in the degenerate antibonding molecular orbitals of planar [18] -. , there is (as in the case of [6]annulene) a necessary J−T distortion from D 6 h symmetry that leads to two different structures. 2a, Group theory says that one will have D 2 h symmetry and the other will have C 2 h symmetry, and they are both found on the same vibronic potential energy surface (“Mexican hat,” e.g., Figure ).
…”
Section: Resultsmentioning
confidence: 99%
“…2, 2a), while the second is mainly a CCH in-plane bending (Fig. 2, 2b), The result of each of these vibronic distortions is to reduce the molecular syrrmetry to D4h• Moss 7 has argued that the CC stretching mode of b2g symmetry is the most likely to cause vibronic effects, because it strongly affects the CC bond integrals. This sytem 13 is rather similar to the four-membered ring discussed by Herzberg.…”
mentioning
confidence: 98%
“…The Jahn-Teller-active vi brat ions of COT 7 include modes of symmetry types b 1 g and b2g• These are illustrated in Fig. 2.…”
mentioning
confidence: 99%
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