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The first microsolvation step for furans : New experiments and benchmarking strategies
2020
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The site-specific first microsolvation step of furan and some of its derivatives with methanol is explored to benchmark the ability of quantumchemical methods to describe the structure, energetics, and vibrational spectrum at low temperature. Infrared and microwave spectra in supersonic jet expansions are used to quantify the docking preference and some relevant quantum states of the model complexes. Microwave spectroscopy strictly rules out in-plane docking of methanol as opposed to the top
doi:10.18154/rwth-2020-05517
fatcat:hm33k57udvdohlrnzmkgnyd6oa