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. 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 4.

Comparison of Selected Structural Features of [1]2+–[3]2+ Determined Experimentally by X-ray Diffraction and Calculated by DFTa

[1]2+exp [1]2+calc [1](NO3)+calc [2]2+exp [2]2+calc [2](NO3)+calc [3]2+exp [3]2+calc [3](NO3)+calc
Pt–Pt 2.921 3.561 3.138 2.600 2.705 2.660 2.603 2.743 2.686
Pt–X 2.427 2.444 2.445 2.552 2.587 2.584
Pt–Oacetate 2.046 2.035 2.052 2.031 2.032 2.048 2.028 2.033 2.050
Pt–Nammine 2.024 2.056 2.045 2.024 2.070 2.042 2.022 2.070 2.044
τb 31.9 70.11 42.5 19.3 32.8 23.7 19.0 33.2 24.0
ωc 5.5 0.1 1.9 1.4 11.8 1.8 3.1 11.8 1.6
a

Experimental values reported are the averages of chemically equivalent distances or angles found in the asymmetric unit of the X-ray structure.

b

Tilt angle between adjacent platinum coordination planes in the binuclear unit.

c

Average twist or torsion angle about the Pt–Pt vector.