Table 2: NPA charges on t-Bu, –CN, and Si atoms on the backbone of α-t-Bu-ω-CN-poly(methylphenyl)silane. All quantities are in a.u.

2468101214

Si11.4091.4071.4061.4061.4061.4051.406
Si20.8190.8310.8320.8320.8320.8320.832
Si30.8550.8720.8700.8700.8700.8700.869
Si41.2480.8640.8770.8780.8780.8780.878
Si5 0.8590.8760.8760.8760.8760.875
Si6 1.2470.8640.8760.8770.8770.878
Si7  0.8600.8780.8770.8770.877
Si8  1.2470.8630.8760.8770.878
Si9   0.8600.8780.8780.877
Si10   1.2480.8640.8760.877
Si11    0.8600.8790.877
Si12    1.2480.8640.876
Si13     0.8600.878
Si14     1.2480.864
Si15      0.860
Si16      1.248
t-Bu
–CN
0.00930.00820.00730.00720.00710.00700.0068