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Markus Böning, Benjamin Stuhlmann, Gernot Engler, Dr. Matthias Busker, Dr. Thomas Häber, Dr. Adem Tekin, Prof. Dr. Georg Jansen and Prof. Dr. Karl Kleinermanns Towards a Spectroscopic and Theoretical Identification of the Isolated Building Blocks of the Benzene–Acetylene Cocrystal ChemPhysChem 14

Article first published online: 26 NOV 2012 | DOI: 10.1002/cphc.201200701

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From seed to cocrystal: Structural assignment of larger benzene–acetylene clusters is achieved by comparison of isomer- and mass-selective UV and IR–UV double resonance spectra with quantum chemical calculations. Structures and relative energies obtained with SCS-MP2 agree well with DFT-SAPT-based model potential results. A stepwise aggregation of the clusters is predicted and a possible cluster formation pathway (see picture) is discussed.

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