Molecular engineering in symmetric end-substituted oligothiophene derivatives: Analysis of condensed-phase photoemission spectra using semiemperical Hartree-Fock calculations

Article Abstract:

The electronic structures of two series of end-capped thiophene oligomers are modeled by using semiempirical quantum chemical calculations and the results used to assign features in the photoemission spectra of the materials in the condensed phase. It is shown that in the thiophene oligomers end-capped with the electron-deficient dimesitylboryl moieties the energy of the occupied frontal orbitals is governed by [pi]-type orbitals of the thiophene repeat units in the oligothiophene main chain.

Electric properties, Mechanical properties, Oligomers, Thiophene, Hartree-Fock approximation

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Single-molecule orientations in dyed salt crystals

Article Abstract:

Single-molecule confocal microscopy studies of orientational distributions for luminophores isolated in potassium hydrogen pthalate (KAP) crystals are presented. Average orientations determined at the single-molecule level were in close agreement to ensemble-averaged measurements, and the chromophore orientational distributions were broader than anticipated, indicating that the crystals incorporate guest molecules in a range of orientations outside the measured ensemble average.

Electron microscopy, Properties, Salt deposits

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Thermal properties of t-butyl nitrite (TBN) on Cu(111)

Article Abstract:

Reactions of coadsorbed t-butoxy and NO), generated by thermal dissociation of t-butyl nitrite dosed onto Cu(111) are investigated by using time-of-flight mass spectrometry, temperature-programmed desorption and Auger electron spectroscopy. The conclusion states that the proposed high-temperature t-butoxy decomposition is a bimolecular reaction involving transfer of hydrogen without forming chemisorbed H on Cu.

Spectra, Copper compounds, Butyl compounds

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