Issue 5, 2009
From the journal:

Physical Chemistry Chemical Physics

Cyanide orientational ordering and copper electric field gradients in CuCN·N2H4

Pedro M. Aguiar†a  and  Scott Kroeker*a  

* Corresponding authors

a Department of Chemistry, University of Manitoba, Winnipeg, Manitoba, Canada
E-mail: Scott_Kroeker@UManitoba.ca
Fax: 204-474-7608
Tel: 204-474-9335

Abstract

The measurement of residual dipolar coupling in 13C and 15N MAS spectra of CuCN·N2H4 allows for the extraction of 63/65Cu quadrupole coupling constants (CQ(63Cu) = 26 ± 4 MHz). Ab initio calculations were employed to determine electric field gradient and chemical shielding tensor orientations, which proved essential for the reliable analyses of residual dipolar coupled 13C and 15N MAS spectra. The 1J(63Cu,13C) and 1J(63Cu,15N) couplings (590 and −120 Hz, respectively) indicate that the cyanide ligands are static and their magnitudes reflect the deviation of the C–Cu–N angle when compared with other copper cyanides. The observed 13C and 15N spectra are most compatible with a structural model wherein the cyanides are fully orientationally ordered: [–Cu–C–N–Cu–C–N–].

Graphical abstract: Cyanide orientational ordering and copper electric field gradients in CuCN·N2H4

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Article information

DOI
https://doi.org/10.1039/B808266A
Article type
Paper
Submitted
15 May 2008
Accepted
23 Oct 2008
First published
10 Dec 2008

Phys. Chem. Chem. Phys., 2009,11, 834-840

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Cyanide orientational ordering and copper electric field gradients in CuCN·N2H4

P. M. Aguiar and S. Kroeker, Phys. Chem. Chem. Phys., 2009, 11, 834 DOI: 10.1039/B808266A

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