Bjarke K V Hansen

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Deuterium equilibrium isotope effects (EIEs) for a cage diol and 2,6-dihydroxyacylaromatics and complexes thereof containing intra- or intermolecular hydrogen bonds have been calculated using harmonic and anharmonic vibrational frequencies using Gaussian '03 and the HF, B3LYP, and MP2 levels of theory. The predicted isotope effects have been compared with(More)
Tautomerism in aromatic systems with oxygen substitutents is rare. This is investigated in 2-acetyl-1,8-dihydroxy-3,6-dimethylnaphthalene (1) and in 2,7-diacetyl-1,8-dihydroxy-3,6-dimethylnaphthalene (2). The tautomeric nature of 2-acetyl-1,8-dihydroxy-3,6-dimethylnaphthalene is supported by long-range hydrogen-hydrogen coupling between the OH-1 and the(More)
A new class of compounds, the 2-hydroxythioacetophenones, and related compounds have recently been synthesized. The hydrogen-bond system has been characterized by NMR chemical shifts and deuterium isotope effects on these as well as by DFT calculations. Use of solid-state (13)C NMR has enabled measurements of the intrinsic deuterium isotope effects of the(More)
The title compound (DPB) was investigated by FT-IR spectroscopy in liquid solutions and by FT-IR linear dichroism (LD) measurements on samples aligned in stretched polyethylene. The LD data provided experimental assignments of molecular transition moment directions and vibrational symmetries for more than 40 vibrational transitions. The observed IR(More)
A new analysis of the optical properties of the molecular rotor 1,4-diphenyl-1,3-butadiyne (diphenyl-diacetylene, DPDA) is presented, taking account of the conformational dynamics. The absorption spectra are interpreted in terms of simultaneous contributions from planar as well as non-planar rotamers, characterized by a temperature dependent equilibrium(More)
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