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Published on: July 5, 2016
Competing Dispersive Interactions: From Small Energy Differences to Large Structural Effects in Methyl Jasmonate and
Iciar Uriarte1,2, Aran Insausti1,2, Emilio J Cocinero1,2
1Departamento de Química Física, Facultad de Ciencia y Tecnología , Universidad del País Vasco (UPV/EHU) , Barrio Sarriena , 48940 Leioa , Spain.
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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