Photoelektronspektroskopische Bestimmung der Wechselwirkung zwischen nicht‐konjugierten Doppelbindungen [1]. Vorläufige Mitteilung

Bischof, Peter; Hashmall, Joseph A.; Heilbronner, E.; Hornung, Volker

doi:10.1002/hlca.19690520631

Cited by 247 publications

(89 citation statements)

References 5 publications

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“…In addition, it was degassed in situ by repeated freeze-pump-thaw cycles before being introduced into the interaction region. Comparing our ϭ0°ϩ10°ionization spectrum with the PES result of Bischof et al 11 shows that the level of qualitative agreement between them is very good. This gives further evidence for the purity of our NBA sample, an important consideration given the high sensitivity of EMS to the presence of any impurities.…”

Section: Experimental Details and Preliminary Analysissupporting

confidence: 77%

“…Previous photoelectron spectroscopy ͑PES͒ studies include the He͑I͒ measurements from Bischof et al 11 and Getzlaff and Schönhense 12 and the He͑II͒ measurement from Bieri et al 13 Theoretical interpretation of these spectra has been even more limited with only the modified intermediate neglect of differential overlap, version 2 ͑MINDO/2͒, result from Bodor et al 14 currently being available in the literature. Hence the present HF, DFT, and one-particle Green's function ͑1p-GF͒ calculations significantly expand the available theoretical knowledge of the electronic structure of norbornane.…”

Section: Introductionmentioning

confidence: 99%

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Norbornane: An investigation into its valence electronic structure using electron momentum spectroscopy, and density functional and Green’s function theories

Knippenberg

Nixon

Brunger

et al. 2004

The Journal of Chemical Physics

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We report on the results of an exhaustive study of the valence electronic structure of norbornane (C 7 H 12 ), up to binding energies of 29 eV. Experimental electron momentum spectroscopy and theoretical Green's function and density functional theory approaches were all utilized in this investigation. A stringent comparison between the electron momentum spectroscopy and theoretical orbital momentum distributions found that, among all the tested models, the combination of the Becke-Perdew functional and a polarized valence basis set of triple-quality provides the best representation of the electron momentum distributions for all of the 20 valence orbitals of norbornane. This experimentally validated quantum chemistry model was then used to extract some chemically important properties of norbornane. When these calculated properties are compared to corresponding results from other independent measurements, generally good agreement is found. Green's function calculations with the aid of the third-order algebraic diagrammatic construction scheme indicate that the orbital picture of ionization breaks down at binding energies larger than 22.5 eV. Despite this complication, they enable insights within 0.2 eV accuracy into the available ultraviolet photoemission and newly presented (e,2e) ionization spectra, except for the band associated with the 1a 2 Ϫ1 one-hole state, which is probably subject to rather significant vibronic coupling effects, and a band at ϳ25 eV characterized by a momentum distribution of ''s-type'' symmetry, which Green's function calculations fail to reproduce. We note the vicinity of the vertical double ionization threshold at ϳ26 eV.

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Section: Experimental Details and Preliminary Analysissupporting

confidence: 77%

Section: Introductionmentioning

confidence: 99%

Norbornane: An investigation into its valence electronic structure using electron momentum spectroscopy, and density functional and Green’s function theories

Knippenberg

Nixon

Brunger

et al. 2004

The Journal of Chemical Physics

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“…comparison of the ip of 9.70 eV with that of bicyclooctene (9.05 eV (20)) indicates a significant stabilizing perturbation in the former. While we cannot exclude the possibility of an interaction of the n-bond with the bonding o-framework as shown in VI, such an interaction would be expected to raise the n-level rather than lower it.…”

Section: Alkyl Peroxidesmentioning

confidence: 91%

A Photoelectron Investigation of the Peroxide Bond

Brown¹

1975

Can. J. Chem.

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R. S. BROWN. Can. J. Chem. 53,3439 (1975). The photoelectron spectra of several peroxides and their interpretation is presented. The effects of substituents is separated from vicinal orbital interactions using as a guideline the effect of similar substitution on the ether analogues. It is found that by comparison of Raman spectroscopic frequencies of the peroxide ground state, and vibrational frequencies for the ion (via pes), that the HOMO of peroxides is antibonding with respect to the 0-0 linkage. Additionally, the dependence of the splitting of the two highest occupied molecular orbitals on dihedral angle is verified by the pe spectra of several well-defined cyclic peroxides. Finally, the pe spectrum of tetramethyl-1,2-dioxacyclobutane (tetramethyl dioxetane) is presented indicating that it is not unlike other cyclic peroxides.

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“…In addition, the parent unsubstituted compound, norbornane, has been previously investigated by UPS and shows broad bands above 10 eV (14). The ketones and diketones investigated here are expected to have non-bonding orbitals primarily (although not entirely) localized on the C = O group, thereby showing a distinct, relatively sharp, ionization potential (IP) at less than 10 eV, well separated from those IP's belonging to theo framework.…”

Section: Introductionmentioning

confidence: 92%

Ultraviolet photoelectron spectra of 2-norbornanone, 2,5-norbornanedione, their alkyl derivatives and thio-analogues. An investigation of transannular interactions by photoelectron spectroscopy

Frost¹,

Westwood²

1980

Can. J. Chem.

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. Can. J. Chem. 58, 1659(1980). He1 photoelectron spectra are reported for a series of methyl-substituted monoketones and diketones based on Znorbornanone. The effect of methyl substitution, and the inductive effect of a second carbonyl group has been studied. The diketones show a small separation between the two ketone moieties due to a through-bond interaction.Replacement with a thiocarbonyl group permits a comparison of the relative C=S and C = O interactions. The relative merits of the semi-empirical HAM13 and CND012 methods for such molecules are assessed.

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Photoelektronspektroskopische Bestimmung der Wechselwirkung zwischen nicht‐konjugierten Doppelbindungen [1]. Vorläufige Mitteilung

Abstract: The interaction between the two non‐conjugated π‐bonds in 1, 4‐cyclohexadiene, norbornadiene and bicyclo[2.2.2]octadiene has been determined by photoelectron spectroscopy to be 1.0, 0.85 and 0.6 eV respectively.

Cited by 247 publications

References 5 publications

Norbornane: An investigation into its valence electronic structure using electron momentum spectroscopy, and density functional and Green’s function theories

Norbornane: An investigation into its valence electronic structure using electron momentum spectroscopy, and density functional and Green’s function theories

A Photoelectron Investigation of the Peroxide Bond

Ultraviolet photoelectron spectra of 2-norbornanone, 2,5-norbornanedione, their alkyl derivatives and thio-analogues. An investigation of transannular interactions by photoelectron spectroscopy

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