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Updated: Jun 3, 2026

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
Published on: July 27, 2022
Theoretical study of M(+)-RG complexes (M = Ga, In; RG = He-Rn)
Adrian M Gardner1, Kayla A Gutsmiedl, Timothy G Wright
1School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, UK.
Abstract:
We present potential energy curves calculated at the CCSD(T) level of theory for Ga(+)-RG and In(+)-RG complexes (RG = He-Rn). Spectroscopic parameters have been derived from these potentials and compared to previously calculated parameters for the Al(+)-RG and Tl(+)-RG complexes. Additionally, for some cases, we compare these parameters with those obtained from electronic spectroscopic studies on excited states of the neutral species, arising from atomic-based d ← p excitations. The Ga(+)-RG and In(+)-RG potentials have also been used to calculate the transport coefficients for M(+) traveling through a bath of RG atoms.
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