In: Zeitschrift für Physikalische Chemie, 2015, vol. 229, no. 10-12, p. 1709-1728
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In: JBIC Journal of Biological Inorganic Chemistry, 2007, vol. 12, no. 1, p. 118-125
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In: Journal of Low Temperature Physics, 2006, vol. 142, no. 3-4, p. 461-464
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In: Pure and Applied Chemistry, 2000, vol. 72, no. 3, p. 437-446
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In: The Journal of Organic Chemistry, 2016, vol. 81, no. 20, p. 9576–9584
High accuracy quantum chemical calculations show that the barriers to rotation of a CH2 group in the allyl cation, radical, and anion are 33, 14, and 21 kcal/mol, respectively. The benzyl cation, radical, and anion have barriers of 45, 11, and 24 kcal/mol, respectively. These barrier heights are related to the magnitude of the delocalization stabilization of each fully conjugated system. This...
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In: CHIMIA International Journal for Chemistry, 2016, vol. 70, no. 3, p. 164–171
Radicalcations often undergo very unexpected rearrangements. Three examples of such rearrangements are given, and it is shown how vibronic coupling between the ground and low-lying excited states may cause certain bonds that are quite solid in the neutral molecules to become so weak that they break spontaneously, even though the bond order does not change (or changes very little) on...
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In: Journal of Physical Organic Chemistry, 2015, vol. 28, no. 5, p. 347–353
Long distance electron transfer in proteins requires relay stations that can be transitorily oxidized or reduced. Although individual prolines cannot assume this function, because of their high ionization energy, it has been shown that polyprolines have the ability to transfer charges. In order to determine the role of the proline in the hole distribution and transport within a PheProPhe...
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In: Physical Chemistry Chemical Physics, 2015, vol. 17, no. 16, p. 10624–10629
The well-studied benzene dimer radical cation, which is prototypical for this class of species, has been reinvestigated computationally. Thereby it turned out that both the σ-hemibonded and the half-shifted sandwich structures of the benzene dimer cation, which had been independently proposed, represent stationary points on the B2PLYP-D potential energy surfaces. However, these structures belong...
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In: Physical Chemistry Chemical Physics, 2015, p. -
The technique of low energy (0–30 eV) electron impact spectroscopy, originally developed for gas phase molecules, is applied to room temperature ionic liquids (IL). Electron energy loss (EEL) spectra recorded near threshold, by collecting 0–2 eV electrons, are largely continuous, assigned to excitation of a quasi-continuum of high overtones and combination vibrations of low-frequency modes....
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In: Physical Chemistry Chemical Physics, 2013, vol. 16, no. 5, p. 2011–2019
The electronic and vibrational absorption spectra of the radical anion and cation of p-benzoquinone (PBQ) in an Ar matrix between 500 and 40 000 cm⁻¹ are presented and discussed in detail. Of particular interest is the radical cation, which shows very unusual spectroscopic features that can be understood in terms of vibronic coupling between the ground and a very low-lying excited...
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