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Updated: Jun 18, 2026

Elemental-sensitive Detection of the Chemistry in Batteries through Soft X-ray Absorption Spectroscopy and Resonant Inelastic X-ray Scattering
Published on: April 17, 2018
Using soft X-ray absorption spectroscopy to evaluate the electronic structures of sp2-hybridized carbons in organic
Masanari Nagasaka1, Shintaro Okumura1,2, Shun Ichii1
1Institute for Molecular Science, Myodaiji, Okazaki 444-8787, Japan. nagasaka@ims.ac.jp.
Abstract:
The reactivity of an organic compound is often discussed in relation to the bond length at the reaction site. However, obtaining such information in organic solvents, where most organic reactions occur, remains a demanding task. Here, we analyze the electronic structures of organic molecules containing sp2 carbons in organic solvents using soft X-ray absorption spectroscopy (Soft-XAS-OS). By determining the energy thresholds of representative organic solvents, we confirmed that the electronic states of sp2 carbons can be distinguished from solvent absorption. Soft-XAS-OS was applied to study the Hiyama cross-coupling reaction. The observed XAS spectra of arylsilanes in organic solvents were rationalized in terms of C-Si bond elongation through the inner-shell calculations combined with molecular dynamics simulations. The reactive glycol-derived silicate Ph-Si(OCH2CH2O)2 exhibited longer C-Si bonds in solution than the less reactive Ph-Si(OMe)3. These findings demonstrate that Soft-XAS-OS, combined with inner-shell calculations, provides a powerful method for probing electronic structures and gaining insights into the bond lengths related to sp2 carbons in organic solvents.
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