Competing Dispersive Interactions: From Small Energy Differences to Large Structural Effects in Methyl Jasmonate and Zingerone

The Journal of Physical Chemistry Letters
Iciar UriarteIbon Alkorta

Abstract

Modern structural studies of biologically relevant molecules require an exhaustive interplay between experiment and theory. In this work, we present two examples where a poor choice of the theoretical method led to a misinterpretation of experimental results. We do that by performing a rotational spectroscopy study on two large and flexible biomolecules: methyl jasmonate and zingerone. The results show the enormous potential of rotational spectroscopy as a benchmark to evaluate the performance of theoretical methods.

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Citations

Jun 6, 2019·Chemistry : a European Journal·Iciar UriarteEmilio J Cocinero
Sep 10, 2019·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Rihab HakiriHalima Mouhib
Sep 4, 2019·Chemistry : a European Journal·Imanol UsabiagaJosé A Fernández
Jan 21, 2021·The Journal of Physical Chemistry Letters·S Indira MurugachandranM Eugenia Sanz
Apr 22, 2020·The Journal of Physical Chemistry. a·Joseph StitskyJennifer van Wijngaarden

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