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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus

IMPACT FACTOR 2017: 1.144
5-year IMPACT FACTOR: 1.144

CiteScore 2018: 1.20

SCImago Journal Rank (SJR) 2018: 0.327
Source Normalized Impact per Paper (SNIP) 2018: 0.391

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Volume 226, Issue 11-12


Multinuclear NMR Study of Zinc Dicyanide

Ulrike Werner-Zwanziger / Karena W. Chapman / Josef W. Zwanziger
Published Online: 2012-10-29 | DOI: https://doi.org/10.1524/zpch.2012.0285


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, Volume 226, Issue 11-12, Pages 1205–1218, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.2012.0285.

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