Rydberg series in small molecules

Derrick, Peter J.; Åsbrink, L.; Edqvist, O.; Jonsson, B.Ö.; Lindholm, E.

doi:10.1016/0020-7381(71)80002-5

Cited by 96 publications

(44 citation statements)

References 13 publications

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“…4, the orbital band with the lowest binding energy consists of two nearly degenerate ring -orbitals, the 1a 2 highest occupied molecular orbital ͑HOMO͒ and the 3b 1 , using the notation of Derrick et al for the gas phase symmetry of thiophene. 40 Also marked on Fig. 4 is the 7a 1 -orbital, 40 which would not be expected to take part in any bonding to the surface, and whose energy can therefore be used as a reference.…”

Section: A Thermal Desorptionmentioning

confidence: 99%

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An experimental and theoretical investigation of the thiophene/aluminum interface

Blyth

Mittendorfer

Häfner

et al. 2001

The Journal of Chemical Physics

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The adsorption of thiophene and 2, 2′-bithiophene on Al(111) has been studied using thermal desorption spectroscopy (TDS), angle-resolved UV photoemission (ARUPS), and work function measurements. Ab initio density functional theory calculations have been performed for thiophene on Al(111). Both thiophene and bithiophene bond only very weakly to Al(111), as indicated by TDS and calculations of the thiophene absorption energy, which is found to be only 0.54 eV. There is no indication of π-bonding in either the ARUPS data or the calculations. The calculated S–Al distance, 3.7 Å, is much greater than either measured or calculated S–metal distances for covalent bonding. The bonding is shown to be almost entirely electrostatic, with a small contribution from the sulfur lone pair. This is in direct contrast to calculations for Al–thiophene complexes which show covalent bonds between the Al atoms and the thiophene α carbons. The calculations show the molecule to be essentially flat, with a tilt angle of only 2° of the molecular plane relative to the surface. There is some indication of self-assembly of bithiophene on Al(111).

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Section: A Thermal Desorptionmentioning

confidence: 99%

“…40 Also marked on Fig. 4 is the 7a 1 -orbital, 40 which would not be expected to take part in any bonding to the surface, and whose energy can therefore be used as a reference. ͑The band of orbitals between those marked consists of a number of unresolved -orbitals, a further ring -orbital, and the sulfur lone pair.…”

Section: A Thermal Desorptionmentioning

confidence: 99%

An experimental and theoretical investigation of the thiophene/aluminum interface

Blyth

Mittendorfer

Häfner

et al. 2001

The Journal of Chemical Physics

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“…The order ing and type of the first MO's o f these two basic fragments are taken to be the same as in 2,5-dimethylfuran and 2,5-dim ethylthiophen, respec tively. In the latter compounds the first two bands can easily be assigned, on the basis of the assign ments of the spectra of the corresponding 2 -methyl derivatives [12] and of the spectra of furan [3,13] and thiophen [3,14], respectively, to n%, the antisym metric MO of furan and thiophen, and to 712, the symmetric MO o f furan and thiophen. On the same basis the third band will probably corre spond to ionization from a a MO.…”

Section: Resultsmentioning

confidence: 99%

UPS Study of [2,2] (2,5)Furanophane and [2,2] (2,5)Thiophenophane Evidence Regarding the Importance of Through Bond and Through Space Interactions

Bernardi

Bottoni

Colonna³

et al. 1978

Zeitschrift Für Naturforschung A

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The ultraviolet photoelectron spectra of [2,2](2,5)furanophane (FU PH ) and [2,2](2,5)thiophenophane (TH PH ) have been analyzed on the basis of a perturbational molecular orbital analysis, by comparison with CNDO/2 computations and by correlating them with the spectra of related molecules. Through space and through bond interactions between the two heteroaromatic rings are shown to be important in determining the ordering of the outermost MO's in this class of compounds.

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“…The ultraviolet photoelectron spectrum (UPS) using HeI (21 eV) photon excitation of gaseous thiophene was measured by Eland 1 who obtained ionization potentials to about 18 eV. Derrick, et al 2 extended the range of measured ionization potentials to 25 eV using Hell (40 eV) photon excitation. The x-ray excited photoelectron spectrum (XPS) was measured by Gelius et al 3 in the vapor phase using Mg-Ka x-ray excitation.…”

Section: Introductionmentioning

confidence: 99%

“…They adjusted the peak positions of their XPS spectrum to agree with the inner levels of the UPS spectrum by Derrick et al 2 and interpreted the results with ·the aid of ab initio MO calculations 4 performed with an extended set of contracted Gaussian basis wave functions.…”

Section: Introductionmentioning

confidence: 99%