The Electronic Structure of Cubane (C<sub>8</sub>H<sub>8</sub>) as Revealed by Photoelectron Spectroscopy

Bischof, Peter; Eaton, Philip E.; Gleiter, Rolf; Heilbronner, E.; Jones, T. B.; Musso, Hans; Schmelzer, Andreas; Stöβer, Reinhard

doi:10.1002/hlca.19780610202

Cited by 58 publications

(31 citation statements)

References 25 publications

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“…The spectra also clearly indicate the 's-like' and 'p-like' nature of the respective orbitals studied. The binding energy spectrum at φ = 0 + 10 • is qualitatively similar to the corresponding PES spectrum (Bischof et al 1978). Figs 12 and 13 show our theoretical PWIA-DFT momentum distributions for the two outermost valence (degenerate) orbitals of cubane (2t 2g , 1t 2u ) and our corresponding experimental momentum distributions, as derived from our binding energy spectra.…”

Section: Ethylene Oxidesupporting

confidence: 58%

Application of DFT and EMS to the Study of Strained Organic Molecules

Adcock¹,

Brunger²,

Michalewicz³

et al. 1998

Aust. J. Phys.

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Electron momentum spectroscopy (EMS) studies of the valence shells of [1.1.1]propellane, 1,3-butadiene, ethylene oxide and cubane are reviewed. Binding energy spectra were measured in the energy regime of 3 · 5-46 · 5 eV over a range of different target electron momenta, so that momentum distributions (MDs) could be determined for each ion state. Each experimental electron momentum distribution is compared with those calculated in the plane wave impulse approximation (PWIA) using both a triple-ζ plus polarisation level self-consistent field (SCF) wave function and a further range of basis sets as calculated using density functional theory (DFT). A critical comparison between the experimental and theoretical momentum distributions allows us to determine the 'optimum' wave function for each molecule from the basis sets we studied. This 'optimum' wave function then allows us to investigate chemically or biologically significant molecular properties of these molecules. EMS-DFT also shows promise in elucidating the character of molecular orbitals and the hybridisation state of atoms.

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Section: Ethylene Oxidesupporting

confidence: 58%

Application of DFT and EMS to the Study of Strained Organic Molecules

Adcock¹,

Brunger²,

Michalewicz³

et al. 1998

Aust. J. Phys.

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“…The corresponding splitting of the ionization energies with the assigned MOs (DI n )r epresents the degree of interaction. Initial studies on cubane, [95] cubane derivatives, [96] and BCO derivatives [97] showedo nly very small splitting, characteristics for only av ery feeble interaction of the linked systems. Ad ifferent picture was observed for BCP derivatives.…”

Section: Electronic Communicationmentioning

confidence: 99%

Nonconjugated Hydrocarbons as Rigid‐Linear Motifs: Isosteres for Material Sciences and Bioorganic and Medicinal Chemistry

Locke

Bernhard

Senge

2019

Chemistry A European J

197

143

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Nonconjugated hydrocarbons, like bicyclo[1.1.1]pentane, bicyclo[2.2.2]octane, triptycene, and cubane are a unique class of rigid linkers. Due to their similarity in size and shape they are useful mimics of classic benzene moieties in drugs, so‐called bioisosteres. Moreover, they also fulfill an important role in material sciences as linear linkers, in order to arrange various functionalities in a defined spatial manner. In this Review article, recent developments and usages of these special, rectilinear systems are discussed. Furthermore, we focus on covalently linked, nonconjugated linear arrangements and discuss the physical and chemical properties and differences of individual linkers, as well as their application in material and medicinal sciences.

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“…From the analysis of the bond interaction strength in linear and cyclic hydrocarbons, Bischof et al 70 showed that the magnitude of the C-C bond interaction strength increased from 2.9 to 4.8 eV with a decrease in the associated bond angle from 109.5 to 60°. In the case of cage structures, such as CUB, analysis of the photoelectron spectrum together with theoretical calculation have shown 70 a direct relationship between bond angles and bond interaction strength.…”

Section: Dependence Of V Ab On the Cage Structurementioning

confidence: 99%

Ab initio Hartree–Fock study of electron transfer in organic molecules

Pati

Karna

2001

The Journal of Chemical Physics

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Ab initio calculation of the electronic structures of the Φ 3 ground and Φ 5 excited states of CoHElectron transfer ͑ET͒ in -bonded organic cage structures ͑bicyclo͓1.1.1͔pentane, cubane, and bicyclo͓2.2.2͔octane͒ has been studied with the help of ab initio Hartree-Fock calculations in the framework of a two-state model. The calculated values of the ET coupling matrix element V AB exhibit strong dependence on the basis set employed. A minimal basis set underestimates the value of V AB with respect to an extended ͑double-zeta and polarization͒ basis set. The ET shows correlation with the electronic and geometrical structure of the molecules studied. It is found that the more strained the chemical bonds in the cage structure are, the stronger is the coupling between the two states participating in ET. Furthermore, the ET matrix element V AB is calculated to have its maximum value when the two end groups attached to the cage structures are coplanar, and its minimum value when two end groups are perpendicular to each other. However, for coplanar end-groups, minimal changes are noted in the value of V AB with respect to the rotation of the -bonded cage. The dependence of ET on the relative orientation of the planes of the end groups offers a mechanism for designing molecular switches.

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The Electronic Structure of Cubane (C₈H₈) as Revealed by Photoelectron Spectroscopy

Cited by 58 publications

References 25 publications

Application of DFT and EMS to the Study of Strained Organic Molecules

Application of DFT and EMS to the Study of Strained Organic Molecules

Nonconjugated Hydrocarbons as Rigid‐Linear Motifs: Isosteres for Material Sciences and Bioorganic and Medicinal Chemistry

Ab initio Hartree–Fock study of electron transfer in organic molecules

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The Electronic Structure of Cubane (C8H8) as Revealed by Photoelectron Spectroscopy

Cited by 58 publications

References 25 publications

Application of DFT and EMS to the Study of Strained Organic Molecules

Application of DFT and EMS to the Study of Strained Organic Molecules

Nonconjugated Hydrocarbons as Rigid‐Linear Motifs: Isosteres for Material Sciences and Bioorganic and Medicinal Chemistry

Ab initio Hartree–Fock study of electron transfer in organic molecules

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The Electronic Structure of Cubane (C₈H₈) as Revealed by Photoelectron Spectroscopy