2026-10-15T06:34:05Z https://api.figshare.com/v2/oai

oai:figshare.com:article/25356166 2024-03-08T09:54:18Z category_25258 category_25267 portal_918 item_type_3 month_year_03_2024

Research data for Bridging Dysprosocenium paper Nicholas Chilton (11394839) Computational chemistry Theoretical quantum chemistry Phonons Spin-phonon coupling Magnetic relaxation Molecular design <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. 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> 2024-03-08T09:54:18Z Dataset Dataset 10.48420/25356166.v1 https://figshare.com/articles/dataset/Research_data_for_Bridging_Dysprosocenium_paper/25356166 CC BY 4.0