Photoelectron spectra of the cyclophanes

We develop a π-electron effective field theory (π-EFT) wherein the two-body Hamiltonian for a π-electron system is expressed in terms of three effective parameters: the π-orbital quadrupole moment, the on-site repulsion, and a dielectric constant. As a first application of this π-EFT, we develop a model of screening in molecular junctions based on image multipole moments, and use this to investigate the reduction of the HOMO-LUMO gap of benzene. Beyond this, we also use π-EFT to calculate the differential conductance spectrum of the prototypical benzenedithiol-Au single-molecule junction and the π-electron contribution to the van der Waals interaction between benzene and a metallic electrode.

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“…The molecular chemical potential µ is fixed by the experimental ionization energy [35][36][37][38][39] and electron affinity:…”

Section: Effective Hamiltonianmentioning

confidence: 99%

Effective field theory of interactingπelectrons

2012

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“…Only the combined consideration of transanular interaction and through-bond interaction accounts satisfactorily for the observed ionization potentials [14] and for the longest wavelength absorption in the UV spectra in the series of [2,] (i) Both phanes 1 and 2 show with 262.4 pm for 1 [17] and with 270 pm (mean value) for 2 [18] the smallest transanular distance which can be realized in a hydrocarbon phane. This should result in a stronger transanular T-electron interaction and in a greater importance of the symmetric charge transfer terms.…”

Section: Inandmmmentioning

confidence: 97%

“…Since the EPC is responsible for the unstructured broad band emission spectra [12,13], we expect for 1 and 2 a better resolution of the vibronic structure. (iii) The superphane 1 possesses a sixfold symmetry axis and hence the HOMO and LUMO of both subunits are degenerate [14]. Consequently the approximation made for eq.…”

Section: Inandmmmentioning

confidence: 98%

Electronic spectra and triplet state properties of superphane

Schweitzer¹,

Hausser²,

Vogler³

et al. 1986

Chemical Physics

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ne emission and the zero-field splitting parameters D and E of the superphane 1 and the [2,](1,2,3,4,5)-cyclophane 2 are investigated. The large number of six and five metbyiene bridges, respectively, leads to a more rigid molecular frame and to a smaller transanular distance as compared to other ~2,2~~oph~~. The experimental results exhibit characteristic features which are due to these unusual properties; they are discussed and compared with ~-empi~~ a-electron cakuIations.

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“…~ Some time ago, we have published a data bank containing the PE spectra of a series of cyclophanes [l], and a review [2] in which those data were rationalized, using a simple MO model described previously [3]. To complement the above…”

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confidence: 99%

Data bank: The PE Spectra of Paracyclophanes with Unsaturated Bridges and of Related Molecules

Yang

Kovač

Heilbronner

et al. 1987

Helvetica Chimica Acta

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The PE spectroscopic data for a series of[2.2]paracyclophancs with olefinic and/or aromatic bridges, and of a few related molecules are reported, together with tentative assignments based on simple MO modeis.Introduction. ~ Some time ago, we have published a data bank containing the PE spectra of a series of cyclophanes [l], and a review [2] in which those data were rationalized, using a simple MO model described previously [3]. To complement the above

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Photoelectron spectra of the cyclophanes

Cited by 82 publications

References 12 publications

Effective field theory of interactingπelectrons

Effective field theory of interactingπelectrons

Electronic spectra and triplet state properties of superphane

Data bank: The PE Spectra of Paracyclophanes with Unsaturated Bridges and of Related Molecules

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