Project description
A high-sensitivity probe for non-covalent interactions
Covalent bonds are an indivisible part of chemistry and biology. Although weaker, non-covalent interactions are not less important. For example, they are critical in maintaining the 3D structure of large molecules. The EU-funded BALANCE project is working on a new experimental probe of non-covalent interactions, providing a sensitive test for the diverging results stemming from various computational and experimental methods. The project plans to conduct the experiment on isolated gas-phase molecular ions. The proposed design approach encompasses a custom-built spectrometer, new tuneable infrared sources, chemical synthesis of custom substrates and coupled cluster techniques for many-body systems. The project's work will demonstrate how interdisciplinary collaboration can affect the way we understand steric effects in organic chemistry.
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.
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
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Keywords
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
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H2020-EU.1.1. - EXCELLENT SCIENCE - European Research Council (ERC)
MAIN PROGRAMME
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Topic(s)
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
ERC-ADG - Advanced Grant
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Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
(opens in new window) ERC-2018-ADG
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Net EU financial contribution. The sum of money that the participant receives, deducted by the EU contribution to its linked third party. It considers the distribution of the EU financial contribution between direct beneficiaries of the project and other types of participants, like third-party participants.
8092 Zuerich
Switzerland
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.