Multidimensional Tunneling Calculations: Exploring New Reactivity Paradigms to Drive Chemical Transformations

Project funded by Fundação para a Ciência e a Tecnologia, I.P. (FCT) (FCT_CPCA_2023_01), grant 2023.10449.CPCA.A2. Funded amount: EUR 6,784, as stated by the source. Runs 2024-06-01 to 2025-05-31. Keywords: Quantum Mechanical Tunneling, Computational Chemistry, Organic Reactivity and Mechanisms, Low-Temperature Spectroscopy and Kinetics, Organic Synthesis and Catalysis, Engineering and technology. Source: OpenAIRE Graph, from the funder's project data (collected by OpenAIRE on 2026-07-23); national funding data, not CORDIS; selected because its keywords name quantum. Abstract given by the source: According to quantum mechanics, atoms can behave as particles and waves, and consequently, they can transpose potential energy hills without having energy to climb over them. This fascinating phenomenon is called quantum mechanical tunneling (QMT). The relevance of QMT to synthetic chemistry has been largely ignored because nuclei have been assumed to behave according to classical mechanics. However, recent discoveries under cryogenic conditions made by us and others have shown that QMT not only is more common than previously thought but can also have profound consequences on chemical reaction outcomes. Our long-term pioneer goal is to include QMT in synthetic strategies and reaction planning to create new and optimal chemical transformations. In a previous preparatory advanced computing project, we implemented computational tools to calculate reaction rates with multidimensional tunneling effects and performed benchmarks against experimental results of selected QMT reaction models. Herein, we propose the application of multidimensional tunneling calculations to bring new key understandings on fundamental aspects of QMT reactivity. Investigations will be performed to select reactions that allow addressing the uncharted pure thermally activated QMT regime. Then, studies will be conducted to decipher primary H/D kinetic isotope effects (KIEs) under QMT reactivity and their limitations to assess QMT contributions. Finally, the role solvation effects can have on QMT chemistry will be explored, and how they can be tuned to control QMT reactivity. This project will provide crucial support to leverage our intertwined experimental research program using cryogenic matrices (3-60 K) and cold solution (150-250 K) conditions. We envision breakthroughs in the fundamentals of QMT reactivity giving place to investigations that bring new QMT chemistry paradigms to synthetic laboratories. The achievements will be published freely on a dedicated webpage and in scientific journals.

Original source.

Source: OpenAIRE Graph: projects of national funders, OpenAIRE, from the project data of Fundação para a Ciência e a Tecnologia, I.P. (FCT). Retrieved 2026-10-28. Licence: Creative Commons Attribution 4.0 (OpenAIRE Graph). Selected metadata, adapted presentation; the publisher's record is authoritative. No endorsement by the source is implied. Licence: Creative Commons Attribution 4.0 (CC BY 4.0).

AI-assisted summary: The project "Multidimensional Tunneling Calculations" is funded by FCT with a grant of EUR 6,784, running from June 1, 2024, to May 31, 2025. It explores quantum mechanical tunneling's implications for synthetic chemistry and organic reactivity. Suggested technology pillar: simulation. Generated by AI from the public source text; it may contain errors and the original source is authoritative.