Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session C32: Theory and Experiment for Complex Systems in Gas Phase (A)
2:30 PM–5:06 PM,
Monday, March 4, 2019
BCEC
Room: 204A
Sponsoring
Unit:
DCP
Chair: Cristina Puzzarini
Abstract: C32.00002 : Broadband Rotational Spectroscopy of Odorants and their Complexes: Experiment and Theory in Concert*
3:06 PM–3:42 PM
Presenter:
Maria Eugenia Sanz
(Chemistry, King's College London)
Author:
Maria Eugenia Sanz
(Chemistry, King's College London)
In this talk we will present our results on the conformations and interactions of several odorants, and their complexes with water and mimics of amino acid residues. Using broadband rotational spectroscopy and quantum chemistry calculations, we have obtained detailed information on their structures and conformational preferences, identifying the global minimum for each system and the prevailing interactions. For the complexes, primary binding sites have been located and the interplay between intra- and intermolecular interactions has been characterised. Comparison between experimental and theoretical results allows evaluation of the theoretical methods used and indicates possible avenues to further improve the theoretical description of complex molecular systems.
*The authors would like to thank funding from the EU FP7 (Marie Curie grant PCIG12-GA-2012-334525), EPSRC and King’s College London.
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