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Supplementary Material for PCCP This journal is © The Owner Societies 2005

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Supplementary Material for PCCP

This journal is © The Owner Societies 2005

Table S1. Contributions to the paramagnetic isotropic and the spin-orbit (Fermi contact) isotropic NMR shielding.

Compound Paramagnetic Isotropic NMR Shielding contribution (ppm)

Fermi contact Isotropic NMR Shielding contribution (ppm)

Valence- Virtual

Valence- Valence

total Valence- Virtual

Valence- Valence

total

[PtCl6]-2 0 0 0 0 0 0

[PtCl5Br]-2 -112.1 -54 -166.7 -76.7 -33.9 -110.7 trans-

[PtCl4Br2]-2 -216.8 -109.8 -326.4 -181.3 -76.8 -258 cis-

[PtCl4Br2]-2 -237.8 -106.5 344 -156.1 -66.7 -222.8 facial

[PtCl3Br3]-2 C3V

-377.1 -154 -531 -263.8 -108.8 -372.6

meridian [PtCl3Br3]-2

-358 -159.1 -516.7 -236.8 -108.8 -372.6

trans [PtCl2Br4]-2

-490.4 -209.7 -699.5 -375.9 -150.3 -526.1

cis

[PtCl2Br4]-2

-511.2 -203.6 -714.3 -350.8 -138.5 -489.3 [PtClBr5]-2 -659 -250 -908.3 -467.5 -178.1 -645.6 [PtBr6]-2 -821.5 -292.8 -1113.5 -589.3 -216.1 -915.2

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