N-H center dot center dot center dot pi interactions in pyrroles: systematic trends from the vibrational spectroscopy of clusters
2008 | journal article. A publication with affiliation to the University of Göttingen.
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Dauster, Ingo, Corey A. Rice, Philipp Zielke, and Martin A. Suhm. "N-H center dot center dot center dot pi interactions in pyrroles: systematic trends from the vibrational spectroscopy of clusters." Physical Chemistry Chemical Physics 10, no. 19 (2008): 2827-2835. https://doi.org/10.1039/b717823a.
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Details
- Authors
- Dauster, Ingo; Rice, Corey A.; Zielke, Philipp; Suhm, Martin A.
- Abstract
- Pyrrole and some of its methylated derivatives are aggregated in a controlled way in pulsed supersonic jet expansions. The cluster N-H stretching dynamics is studied using FTIR and Raman spectroscopy. Dimers, trimers and tetramers can be differentiated. Systematic trends in the dimer N-H center dot center dot center dot pi interaction as a function of methyl substitution are identified and explored for predictions. Overtone jet absorption spectroscopy is used to extract anharmonicities for the N-H bond in different environments. The N-H anharmonicity constant increases by 10% upon dimerization. Bulk matrix shifts can be emulated by the formation of Ar-decorated clusters. The experimental results are expected to serve as benchmarks for an accurate ab initio characterization of the N-H center dot center dot center dot pi hydrogen bond.
- Issue Date
- 2008
- Status
- published
- Publisher
- Royal Soc Chemistry
- Journal
- Physical Chemistry Chemical Physics
- Organization
- Institut für Physikalische Chemie
- ISSN
- 1463-9076