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Binding site switch by dispersion interactions: rotational signatures of fenchone‐phenol and fenchone‐benzene complexes

Research output: Contribution to journalArticle

Original languageEnglish
Pages (from-to)11327-11333
Number of pages7
JournalChemistry (Weinheim an der Bergstrasse, Germany)
Volume26
Issue number49
DOIs
Published1 Sep 2020

King's Authors

Abstract

Non-covalent interactions between molecules determine molecular recognition and the outcome of chemical and biological processes. Characterising how non-covalent interactions influence binding preferences is of crucial importance in advancing our understanding of these events. Here, we analyse the interactions involved in smell and specifically the effect of changing the balance between hydrogen-bonding and dispersion interactions by examining the complexes of the common odorant fenchone with phenol and benzene, mimics of tyrosine and phenylalanine residues, respectively. Using rotational spectroscopy and quantum chemistry, two isomers of each complex have been identified. Our results show that the increased weight of dispersion interactions in these complexes changes the preferred binding site in fenchone and sets the basis for a better understanding of the effect of different residues in molecular recognition and binding events.

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