A. Upadhyay et al. / Polyhedron xxx (2013) xxx–xxx
9
Although the computed g-tensors trend is in agreement with
the experiment, the absolute magnitude is underestimated com-
pared to experiments and this is essentially due to the overestima-
tion of covalency of Cu(II) by the employed exchange–correlation
functional [31]. Moreover the computed copper hyperfine tensor
is in agreement with the experimental values (frozen solution).
The computed nitrogen super-hyperfine lines, particularly Ax and
Ay are overestimated compared to experimental observation.
e-mail: deposit@ccdc.cam.ac.uk. Supplementary data associated
with this article can be found, in the online version, at http://
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Appendix A. Supplementary data
CCDC 916045, 916046, 916656 and 916657 contain the supple-
mentary crystallographic data for 1–4. These data can be obtained
ing.html, or from the Cambridge Crystallographic Data Centre, 12
Union Road, Cambridge CB2 1EZ, UK; fax: +44 1223 336 033; or