. Author manuscript; available in PMC: 2013 Sep 17.

Published in final edited form as: Inorg Chem. 2012 Sep 4;51(18):9852–9864. doi: 10.1021/ic301289j

Table 5.

DFT Computed Isotropic ¹⁴N NMR Chemical Shifts and EFG Parameters for the Coordinated Ammine Ligands^a

¹⁴N δ_calc, ppm

NQCC, MHz

(1 + \frac{η^{2}}{3}) • {(NQCC)}^{2}

[1](NO₃)⁺

−29.8

−0.858

0.450

1.05

[2](NO₃)⁺

−17.2

−0.400

0.493

0.173

[3](NO₃)⁺

−19.0

−0.394

0.585

0.173

The reported values are averages of those calculated for the four distinct ammine ligands.