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BALANCE SIGNED

Mapping Dispersion Spectroscopically in Large Gas-Phase Molecular Ions

Total Cost €

0

EC-Contrib. €

0

Partnership

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 BALANCE project word cloud

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Project "BALANCE" data sheet

The following table provides information about the project.

Coordinator
EIDGENOESSISCHE TECHNISCHE HOCHSCHULE ZUERICH 

Organization address
address: Raemistrasse 101
city: ZUERICH
postcode: 8092
website: https://www.ethz.ch/de.html

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Switzerland [CH]
 Total cost 2˙446˙125 €
 EC max contribution 2˙446˙125 € (100%)
 Programme 1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
 Code Call ERC-2018-ADG
 Funding Scheme ERC-ADG
 Starting year 2019
 Duration (year-month-day) from 2019-05-01   to  2024-04-30

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    EIDGENOESSISCHE TECHNISCHE HOCHSCHULE ZUERICH CH (ZUERICH) coordinator 2˙446˙125.00

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 Project objective

We use IR spectroscopy of trapped ions in a cryogenic FT-ICR spectrometer to probe non-covalent, “dispersion” interactions in large, gas-phase molecular ions. We will measure conformational equilibria by N-H frequency shifts, and correlate gas-phase IR frequency to the N-H-N bond angle in an ionic H-bond. Substituents on “onium” cations can adopt various conformations, whose energies map interaction potentials. Substituents on their proton-bound dimers interact non-covalently through dispersion forces, whose quantitative evaluation in large molecules has remained difficult despite dispersion becoming increasingly cited as a design principle in the construction of catalysts and materials. The non-covalent interactions bend the N-H-N bond, leading to large shifts in the IR frequency. The proton-bound dimer acts like a molecular balance where the non-covalent interaction, is set against the bending potential in an ionic hydrogen bond. Despite encouragingly accurate calculations for small molecules, experimental benchmarks for large molecules in the gas phase remain scarce, and there is evidence that the good results for small molecules may not extrapolate reliably to large molecules. The present proposal introduces a new experimental probe of non-covalent interactions, providing a sensitive test of the diverging results coming from various computational methods and other experiments. The experiment must be done on isolated molecules in the gas phase, as previous work has shown that solvation substantially cancels out the attractive potential. Accordingly, the proposed experimental design, which involves a custom-built spectrometer, newly available tunable IR sources, chemical synthesis of custom substrates, and quantum calculations up to coupled-cluster levels of theory, showcases how an interdisciplinary approach combining physical and organic chemistry can solve a fundamental problem that impacts how we understand steric effects in organic chemistry.

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