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Synthetic Tuning of Ligand Field for Precise Control of Molecular Zero-Field Splitting

Transue, Wesley (2023) Synthetic Tuning of Ligand Field for Precise Control of Molecular Zero-Field Splitting. In: Pitt Momentum Fund 2023.

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The field of quantum information science (QIS) is rapidly developing, and one major thrust is in the design of appropriate hardware to act as quantum bits, quantum sensors, quantum gates, and more. Molecules have been largely ignored in this discussion; yet, they hold much promise in their size and tunability. Understanding synthetic ways to control the spin and coherence properties would allow chemists to prepare designer molecules for use in either fundamental or applied QIS studies. In this proposal, we have selected titanium and vanadium as early transition metals to house molecular spin due to their relatively weak spin–orbit coupling (SOC) interactions. Such weak SOC confers greater flexibility in design of molecular systems, as it decreases the sensitivity of properties like g tensor and zero field splitting (ZFS) to the coordination environment. Our studies will target trigonal coordination complexes with electronic structures that mimic solid-state systems like nitrogen vacancy centers of diamond, and this will allow us to tune the ZFS and optical excited states. This will be accomplished by using ligand field theory to design molecular systems, by characterization of their magnetic and excited state properties, and by computationally defining principles and heuristics that control the structure–property relationships.


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Item Type: Conference or Workshop Item (Other)
CreatorsEmailPitt UsernameORCID
Transue, WesleyWTRANSUE@pitt.edu0000-0001-7445-5663
Centers: Other Centers, Institutes, Offices, or Units > Office of Sponsored Research > Pitt Momentum Fund
Date: 2023
Event Title: Pitt Momentum Fund 2023
Event Type: Other
DOI or Unique Handle: 10.18117/9vhb-4f22
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: No
Uncontrolled Keywords: Priming Grants - Engineering, Technology, Natural Sciences, and Mathematical Sciences
Other ID: 6182
Additional Information: Poster to be added by March 1, 2023.
Date Deposited: 15 Feb 2023 22:30
Last Modified: 22 Sep 2023 17:35


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