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Structural and Electronic Studies of Substituted m-Terphenyl Group 12 Complexes

Valentine, Andrew J.; Taylor, Laurence J.; Geer, Ana M.; Huke, Cameron D.; Wood, Katherine E.; Tovey, Will; Lewis, William; Argent, Stephen P.; Teale, Andrew M.; Mcmaster, Jonathan; Kays, Deborah L.

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Andrew J. Valentine

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Teaching Associate in Organic Chemistry

Ana M. Geer

Cameron D. Huke

Katherine E. Wood

Will Tovey

William Lewis

Professor of Computational and Theoretical Chemistry

Professor of Inorganic Chemistry


The effects of para-substitution on the structural and electronic properties of four series of two-coordinate m-terphenyl Group 12 complexes (R-Ar#)2M (M = Zn, Cd, Hg; R = t-Bu 1-3, SiMe34-6, Cl 7-9, CF310-12, where R-Ar#= 2,6-{2,6-Xyl}2-4-R-C6H2and 2,6-Xyl = 2,6-Me2C6H3) have been investigated. X-ray crystallography shows little structural variation across the series, with no significant change in the C-M-C bond distances and angles. However, considerable electronic differences are revealed by heteronuclear nuclear magnetic resonance (NMR) spectroscopy; a linear correlation is observed between the 113Cd, 199Hg, and 1H (2,6-Xyl methyl protons) NMR chemical shifts of the para-substituted complexes and the Hammett constants for the R-substituents. Specifically, an upfield shift in the NMR signal is observed with increasingly electron-withdrawing R-substituents. Density functional theory (DFT) calculations are employed to attempt to rationalize these trends.


Valentine, A. J., Taylor, L. J., Geer, A. M., Huke, C. D., Wood, K. E., Tovey, W., …Kays, D. L. (2022). Structural and Electronic Studies of Substituted m-Terphenyl Group 12 Complexes. Organometallics, 41(11), 1426-1433.

Journal Article Type Article
Acceptance Date May 16, 2022
Online Publication Date May 30, 2022
Publication Date Jun 13, 2022
Deposit Date Jun 6, 2022
Publicly Available Date Jun 7, 2022
Journal Organometallics
Print ISSN 0276-7333
Electronic ISSN 1520-6041
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 41
Issue 11
Pages 1426-1433
Keywords Inorganic Chemistry; Organic Chemistry; Physical and Theoretical Chemistry
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