Dispersion and hydrogen bond interactions in large complexes: The diadamanthyl ether case

Quesada-Moreno, María Mar

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https://hdl.handle.net/2142/104576 Copy

Description

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

Issue Date

2019-06-20

Keyword(s)

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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/104576

DOI

https://doi.org/10.15278/isms.2019.RH05

Copyright and License Information

Copyright 2019 María Mar Quesada-Moreno

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