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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Ed. by Rademann, Klaus

12 Issues per year


IMPACT FACTOR 2016: 1.012

CiteScore 2016: 0.99

SCImago Journal Rank (SJR) 2015: 0.491
Source Normalized Impact per Paper (SNIP) 2015: 0.520

Online
ISSN
2196-7156
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In This Section
Volume 226, Issue 11-12 (Dec 2012)

Issues

Multinuclear NMR Study of Zinc Dicyanide

Ulrike Werner-Zwanziger
  • Dalhousie University, Department of Chemistry and Institute for, Halifax, Kanada
/ Karena W. Chapman
  • Argonne National Laboratory, Advanced Photon Source, Argonne, Illinois, U.S.A.
/ Josef W. Zwanziger
Published Online: 2012-10-29 | DOI: https://doi.org/10.1524/zpch.2012.0285

Abstract

The isotropic negative expansion of Zn(CN)2 has been linked to a temperature induced increase in off-axis tilting of the C–N bond direction and an increase in CN-bond length. However, the bond length could be determined only indirectly based on pair-distribution function analysis and was found to be surprisingly large. Here we study Zn(CN)2 by nuclear magnetic resonance spectroscopy and first principles calculations. By using samples enriched in 13C and 15N the dipole coupling between carbon and nitrogen is determined, and from this an upper bound on the C–N bond length of 1.19 ± 0.01 Å is derived. This quantity agrees with earlier determinations based on diffraction but is shorter than estimates based on pair distribution function analysis. The relation of this estimate to possible dynamics in the sample is discussed. Finally, 67Zn NMR is used together with first principles calculations to assess disorder in the material.

Keywords: Negative Thermal Expansion Materials; Multinuclear NMR Spectroscopy

About the article

* Correspondence address: Dalhousie University, Department of Chemistry and Institute for, 6274 Coburg Road, Research in Materials, B3H 4R2 Halifax, Kanada,


Published Online: 2012-10-29

Published in Print: 2012-12-01


Citation Information: Zeitschrift für Physikalische Chemie, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.2012.0285.

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Carl P. Romao, Frédéric A. Perras, Ulrike Werner-Zwanziger, Joey A. Lussier, Kimberly J. Miller, Courtney M. Calahoo, Josef W. Zwanziger, Mario Bieringer, Bojan A. Marinkovic, David L. Bryce, and Mary Anne White
Chemistry of Materials, 2015, Volume 27, Number 7, Page 2633
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Simon J. Hibble, Ann M. Chippindale, Elena Marelli, Scott Kroeker, Vladimir K. Michaelis, Brandon J. Greer, Pedro M. Aguiar, Edward J. Bilbé, Emma R. Barney, and Alex C. Hannon
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