A ring-strain model for predicting 29Si NMR chemical shifts in polyhedral oligomeric silsesquioxanes and siloxanes

Mathilde Laird; Carole Carcel; Michel Wong Chi Man; John R. Bartlett

doi:10.1039/d4dt03515a

A ring-strain model for predicting 29Si NMR chemical shifts in polyhedral oligomeric silsesquioxanes and siloxanes

Mathilde Laird, Carole Carcel, Michel Wong Chi Man, John R. Bartlett

Research output: Contribution to journal › Article › peer-review

Abstract

We present a model for predicting 29Si NMR chemical shifts (Î´) in polyhedral oligomeric silsesquioxanes (POSS) and siloxanes (POS) incorporating rings with 3, 4, 5 and/or 6 Si atoms. The model, based on the 29Si NMR spectra of POSS/POS compounds with 30 different functional groups, relies on the observation that the influence of ring strain on Î´ is essentially independent of the functional group attached to the polyhedra. It is anticipated that such correlations would be of value in attributing 29Si NMR chemical shifts in new POSS and POS compounds.

Original language	English
Pages (from-to)	4856-4860
Number of pages	5
Journal	Dalton Transactions
Volume	54
Issue number	12
DOIs	https://doi.org/10.1039/d4dt03515a
Publication status	Published - 25 Feb 2025

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© 2025 The Royal Society of Chemistry.

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title = "A ring-strain model for predicting 29Si NMR chemical shifts in polyhedral oligomeric silsesquioxanes and siloxanes",

abstract = "We present a model for predicting 29Si NMR chemical shifts ({\^I}´) in polyhedral oligomeric silsesquioxanes (POSS) and siloxanes (POS) incorporating rings with 3, 4, 5 and/or 6 Si atoms. The model, based on the 29Si NMR spectra of POSS/POS compounds with 30 different functional groups, relies on the observation that the influence of ring strain on {\^I}´ is essentially independent of the functional group attached to the polyhedra. It is anticipated that such correlations would be of value in attributing 29Si NMR chemical shifts in new POSS and POS compounds.",

author = "Mathilde Laird and Carole Carcel and {Wong Chi Man}, Michel and Bartlett, {John R.}",

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T1 - A ring-strain model for predicting 29Si NMR chemical shifts in polyhedral oligomeric silsesquioxanes and siloxanes

AU - Laird, Mathilde

AU - Carcel, Carole

AU - Wong Chi Man, Michel

AU - Bartlett, John R.

PY - 2025/2/25

Y1 - 2025/2/25

N2 - We present a model for predicting 29Si NMR chemical shifts (Î´) in polyhedral oligomeric silsesquioxanes (POSS) and siloxanes (POS) incorporating rings with 3, 4, 5 and/or 6 Si atoms. The model, based on the 29Si NMR spectra of POSS/POS compounds with 30 different functional groups, relies on the observation that the influence of ring strain on Î´ is essentially independent of the functional group attached to the polyhedra. It is anticipated that such correlations would be of value in attributing 29Si NMR chemical shifts in new POSS and POS compounds.

AB - We present a model for predicting 29Si NMR chemical shifts (Î´) in polyhedral oligomeric silsesquioxanes (POSS) and siloxanes (POS) incorporating rings with 3, 4, 5 and/or 6 Si atoms. The model, based on the 29Si NMR spectra of POSS/POS compounds with 30 different functional groups, relies on the observation that the influence of ring strain on Î´ is essentially independent of the functional group attached to the polyhedra. It is anticipated that such correlations would be of value in attributing 29Si NMR chemical shifts in new POSS and POS compounds.

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M3 - Article

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SN - 1477-9226

VL - 54

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JO - Dalton Transactions

JF - Dalton Transactions

IS - 12

ER -

A ring-strain model for predicting 29Si NMR chemical shifts in polyhedral oligomeric silsesquioxanes and siloxanes

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