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Data · dataset · 2024

Research data for Bridging Dysprosocenium paper

Listed in University of Manchester figshare

<p dir="ltr">This work focusses on hypothetical molecules for which we have calculated phonon modes in the condensed phase and subsequently the spin-phonon coupling and magnetic relaxation data.

Description

They allow us to show the effect that bridging cyclopentadienyl rings in dysprosocenium cations has on the phonon structure and magnetisation dynamics.</p><p dir="ltr">This dataset contains:</p><ul><li>the optimised gas-phase geometries of three proposed bridged dysprosocenium molecules, along with the already known "non-bridged" parent molecule</li><li>optimised geometries of these molecules embedded in a frozen periodic matrix of dichloromethane and the associated vibrational modes</li><li>equilibrium electronic structure results</li><li>spin-phonon coupling calculations</li><li>magnetic relaxation data</li></ul><p></p>

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Catalogue records · 1

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Provenance · 1 source records, 10 field assertions
SourceKeyLast seenRaw
University of Manchester figshareoai:figshare.com:article/2535616613 h agoJSON v1
FieldAssertionExtractorEvidence
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