Formation of monomeric Sn(ii) and Sn(iv) perfluoropinacolate complexes and their characterization by 119Sn Mössbauer and 119Sn NMR spectroscopies
Abstract
The synthesis and characterization of a series of Sn(II) and Sn(IV) complexes supported by the highly electron-withdrawing dianionic perfluoropinacolate (pinF) ligand are reported herein. Three analogs of [SnIV(pinF)3]2- with NEt3H+ (1), K+ (2), and {K(18C6)}+ (3) counter cations and two analogs of [SnII(pinF)2]2- with K+ (4) and {K(15C5)2}+ (5) counter cations were prepared and characterized by standard analytical methods, single-crystal X-ray diffraction, and 119Sn Mössbauer and NMR spectroscopies. The six-coordinate SnIV(pinF) complexes display 119Sn NMR resonances and 119Sn Mössbauer spectra similar to SnO2 (cassiterite). In contrast, the four-coordinate SnII(pinF) complexes, featuring a stereochemically-active lone pair, possess low 119Sn NMR chemical shifts and relatively high quadrupolar splitting. Furthermore, the Sn(II) complexes are unreactive towards both Lewis bases (pyridine, NEt3) and acids (BX3, Et3NH+). Calculations confirm that the Sn(II) lone pair is localized within the 5s orbital and reveal that the Sn 5px LUMO is energetically inaccessible, which effectively abates reactivity.
- Authors:
-
[1]
- Boston Univ., MA (United States)
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Univ. Münster (Germany)
- Univ. of California, San Diego, CA (United States)
- Publication Date:
- Research Org.:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1670769
- Alternate Identifier(s):
- OSTI ID: 1669169
- Report Number(s):
- SAND2020-10494J
Journal ID: ISSN 1477-9226; 691041
- Grant/Contract Number:
- AC04-94AL85000; NA0003525
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Dalton Transactions
- Additional Journal Information:
- Journal Volume: 49; Journal Issue: 39; Journal ID: ISSN 1477-9226
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Elinburg, Jessica K., Hyre, Ariel S., McNeely, James, Alam, Todd M., Klenner, Steffen, Pöttgen, Rainer, Rheingold, Arnold L., and Doerrer, Linda H. Formation of monomeric Sn(ii) and Sn(iv) perfluoropinacolate complexes and their characterization by 119Sn Mössbauer and 119Sn NMR spectroscopies. United States: N. p., 2020.
Web. doi:10.1039/d0dt02837a.
Elinburg, Jessica K., Hyre, Ariel S., McNeely, James, Alam, Todd M., Klenner, Steffen, Pöttgen, Rainer, Rheingold, Arnold L., & Doerrer, Linda H. Formation of monomeric Sn(ii) and Sn(iv) perfluoropinacolate complexes and their characterization by 119Sn Mössbauer and 119Sn NMR spectroscopies. United States. https://doi.org/10.1039/d0dt02837a
Elinburg, Jessica K., Hyre, Ariel S., McNeely, James, Alam, Todd M., Klenner, Steffen, Pöttgen, Rainer, Rheingold, Arnold L., and Doerrer, Linda H. Thu .
"Formation of monomeric Sn(ii) and Sn(iv) perfluoropinacolate complexes and their characterization by 119Sn Mössbauer and 119Sn NMR spectroscopies". United States. https://doi.org/10.1039/d0dt02837a. https://www.osti.gov/servlets/purl/1670769.
@article{osti_1670769,
title = {Formation of monomeric Sn(ii) and Sn(iv) perfluoropinacolate complexes and their characterization by 119Sn Mössbauer and 119Sn NMR spectroscopies},
author = {Elinburg, Jessica K. and Hyre, Ariel S. and McNeely, James and Alam, Todd M. and Klenner, Steffen and Pöttgen, Rainer and Rheingold, Arnold L. and Doerrer, Linda H.},
abstractNote = {The synthesis and characterization of a series of Sn(II) and Sn(IV) complexes supported by the highly electron-withdrawing dianionic perfluoropinacolate (pinF) ligand are reported herein. Three analogs of [SnIV(pinF)3]2- with NEt3H+ (1), K+ (2), and {K(18C6)}+ (3) counter cations and two analogs of [SnII(pinF)2]2- with K+ (4) and {K(15C5)2}+ (5) counter cations were prepared and characterized by standard analytical methods, single-crystal X-ray diffraction, and 119Sn Mössbauer and NMR spectroscopies. The six-coordinate SnIV(pinF) complexes display 119Sn NMR resonances and 119Sn Mössbauer spectra similar to SnO2 (cassiterite). In contrast, the four-coordinate SnII(pinF) complexes, featuring a stereochemically-active lone pair, possess low 119Sn NMR chemical shifts and relatively high quadrupolar splitting. Furthermore, the Sn(II) complexes are unreactive towards both Lewis bases (pyridine, NEt3) and acids (BX3, Et3NH+). Calculations confirm that the Sn(II) lone pair is localized within the 5s orbital and reveal that the Sn 5px LUMO is energetically inaccessible, which effectively abates reactivity.},
doi = {10.1039/d0dt02837a},
journal = {Dalton Transactions},
number = 39,
volume = 49,
place = {United States},
year = {Thu Oct 01 00:00:00 EDT 2020},
month = {Thu Oct 01 00:00:00 EDT 2020}
}
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- The Journal of Physical Chemistry A, Vol. 109, Issue 13
Correlation consistent, Douglas–Kroll–Hess relativistic basis sets for the 5p and 6p elements
journal, December 2013
- Bross, David H.; Peterson, Kirk A.
- Theoretical Chemistry Accounts, Vol. 133, Issue 2
Parallel Douglas–Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas–Kroll contracted basis sets
journal, January 2001
- de Jong, W. A.; Harrison, R. J.; Dixon, D. A.
- The Journal of Chemical Physics, Vol. 114, Issue 1
The Douglas–Kroll–Hess Approach
journal, June 2011
- Nakajima, Takahito; Hirao, Kimihiko
- Chemical Reviews, Vol. 112, Issue 1