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Title: 67 Zn Solid-State NMR Spectroscopy of {[Tp But,Me ]Zn(OH 2 )}[HOB(C 6 F 5 ) 3 ]. The Importance of the Anion [HOB(C 6 F 5 ) 3 ] -

Abstract

We have utilized solid-state 67Zn NMR spectroscopy as a means to characterize one of the few examples of water bound to mononuclear tetrahedral Zn 2 +: {[Tp But,Me]Zn(OH 2)}[HOB(C 6F 5) 3]. The measured quadrupole coupling (Cq) constant is 4.3 MHz with an asymmetry parameter of ηq of 0.6. Likewise, due to the small value of Cq, anisotropic shielding also contributed to the observed 67Zn NMR lineshape. As expected, the computed values of the magnetic resonance parameters depend critically on the nature of the anion. The predicted value of Cq for {[Tp But,Me]Zn(OH 2)}[HOB(C 6F 5) 3] is -4.88 MHz. We discuss the results of these calculations in terms of the nature of the anion, the local electrostatics, and its subsequent hydrogen bonding to [Tp But,Me]Zn(OH 2) +.

Authors:
; ; ;
Publication Date:
Research Org.:
Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE Office of Science (SC), Biological and Environmental Research (BER)
OSTI Identifier:
1152371
Resource Type:
Journal Article
Journal Name:
Inorganic Chemistry
Additional Journal Information:
Journal Volume: 47; Journal Issue: 12; Journal ID: ISSN 0020-1669
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Lipton, Andrew S., Morlok, Melissa M., Parkin, Gerard, and Ellis, Paul D. 67 Zn Solid-State NMR Spectroscopy of {[Tp But,Me ]Zn(OH 2 )}[HOB(C 6 F 5 ) 3 ]. The Importance of the Anion [HOB(C 6 F 5 ) 3 ] -. United States: N. p., 2008. Web. doi:10.1021/ic800009b.
Lipton, Andrew S., Morlok, Melissa M., Parkin, Gerard, & Ellis, Paul D. 67 Zn Solid-State NMR Spectroscopy of {[Tp But,Me ]Zn(OH 2 )}[HOB(C 6 F 5 ) 3 ]. The Importance of the Anion [HOB(C 6 F 5 ) 3 ] -. United States. doi:10.1021/ic800009b.
Lipton, Andrew S., Morlok, Melissa M., Parkin, Gerard, and Ellis, Paul D. Sun . "67 Zn Solid-State NMR Spectroscopy of {[Tp But,Me ]Zn(OH 2 )}[HOB(C 6 F 5 ) 3 ]. The Importance of the Anion [HOB(C 6 F 5 ) 3 ] -". United States. doi:10.1021/ic800009b.
@article{osti_1152371,
title = {67 Zn Solid-State NMR Spectroscopy of {[Tp But,Me ]Zn(OH 2 )}[HOB(C 6 F 5 ) 3 ]. The Importance of the Anion [HOB(C 6 F 5 ) 3 ] -},
author = {Lipton, Andrew S. and Morlok, Melissa M. and Parkin, Gerard and Ellis, Paul D.},
abstractNote = {We have utilized solid-state 67Zn NMR spectroscopy as a means to characterize one of the few examples of water bound to mononuclear tetrahedral Zn2+: {[TpBut,Me]Zn(OH2)}[HOB(C6F5)3]. The measured quadrupole coupling (Cq) constant is 4.3 MHz with an asymmetry parameter of ηq of 0.6. Likewise, due to the small value of Cq, anisotropic shielding also contributed to the observed 67Zn NMR lineshape. As expected, the computed values of the magnetic resonance parameters depend critically on the nature of the anion. The predicted value of Cq for {[TpBut,Me]Zn(OH2)}[HOB(C6F5)3] is -4.88 MHz. We discuss the results of these calculations in terms of the nature of the anion, the local electrostatics, and its subsequent hydrogen bonding to [TpBut,Me]Zn(OH2)+.},
doi = {10.1021/ic800009b},
journal = {Inorganic Chemistry},
issn = {0020-1669},
number = 12,
volume = 47,
place = {United States},
year = {2008},
month = {6}
}