The Chiral Trimer and a Metastable Chiral Dimer of Achiral Hexafluoroisopropanol: A Multi‐Messenger Study |
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Authors: | Snke Oswald Nathan A Seifert Fabian Bohle Maxim Gawrilow Stefan Grimme Wolfgang Jger Yunjie Xu Martin A Suhm |
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Institution: | Sönke Oswald,Nathan A. Seifert,Fabian Bohle,Maxim Gawrilow,Stefan Grimme,Wolfgang Jäger,Yunjie Xu,Martin A. Suhm |
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Abstract: | 1,1,1,3,3,3‐hexafluoro‐propan‐2‐ol aggregates preferentially into an achiral dimer of achiral monomers, but the trimer is found to prefer three metastable chiral monomer units arranged into a strained OH???O hydrogen‐bonded ring, which is reinforced by secondary CH???FC interactions. This is shown by a combination of infrared, microwave, and Raman spectroscopy in supersonic jet expansions and supported by high‐level quantum chemical calculations. It involves an activation of the monomers by >15 kJ mol?1, clearly driven by the much stronger hydrogen‐bond interaction available to the gauche and even more to the cis monomer units. |
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Keywords: | Chiralitä tssynchronisierung Experimentelles Benchmarking Fluor-Wechselwirkungen Ü berschallstrahlen Wasserstoffbrü cken |
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