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Title:DISPERSION AND HYDROGEN BOND INTERACTIONS IN LARGE COMPLEXES: THE DIADAMANTHYL ETHER CASE
Author(s):Quesada-Moreno, María Mar
Contributor(s):Schnell, Melanie ; Schreiner, Peter R. ; Sekutor, Marina ; Perez, Cristobal ; Pinacho, Pablo
Subject(s):Mini-symposium: Non-covalent Interactions
Abstract:The large diadamanthyl ether (DME, \chem{C_{20}H_{30}O}) molecule presents a good model to study the interplay between dispersion and hydrogen bond interactions. In this work, we have studied different diadamanthyl ether complexes where the sizes and the steric complexity of the partners were systematically changed. In addition, their contributions to dispersion and hydrogen bond interactions were different to create a broad overview. On the one side, we have analyzed the structures and different interactions taking place between DME and a series of alcohol aggregates, that is, water (finding clusters up to 3 molecules of water), ethanol and \textit{tert}-butanol. On the other side, we have studied the complexes formed between DME and benzene, hexafluorobenzene and phenol. All these structures have been studied in the gas phase under the cold and isolated conditions of a supersonic expansion. To analyze them, we have used the highly sensitive and high resolution chirped pulse Fourier transform microwave (CP-FTMW) spectroscopy in the 2-8 GHz region. Quantum chemical calculations were performed to aid the analysis of the experimental data. The results obtained can help to understand the influence of the interplay between dispersion and hydrogen bond interactions on the formation and stabilization of the structures of large complexes.
Issue Date:2019-06-20
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/104576
DOI:10.15278/isms.2019.RH05
Rights Information:Copyright 2019 María Mar Quesada-Moreno
Date Available in IDEALS:2019-07-15
2020-01-25


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