Publications by authors named "Bernd Bleisteiner"

Natural gas hydrates are ice-like solids composed of gas and water molecules. They are found worldwide at all continental margins as well as in permafrost regions. Depending on the source of the enclathrated gas molecules, natural gas hydrates may occur as coexisting phases with different structures containing predominantly CH, but also a variety of hydrocarbons, CO or HS.

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Semiempirical (AM1) molecular orbital theory with configuration interaction has been used to investigate the harpooning mechanism proposed from experimental studies on semiflexibly bridged electron donor-acceptor systems. Our calculations on the charge-transfer state of N-phenyl-4-(4-cyano-naphth-1-ylmethyl)-piperidine, 1, confirm the proposed harpooning mechanism including an intermediate loosely folded charge-transfer state and reproduce the thermodynamics obtained from our spectroscopic studies closely. The structural details of the extended (ECT), intermediate (ICT) and compact (CCT) charge-transfer states are discussed, as are the transition states connecting them.

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