Research Article
Theoretical Study on the Static (Hyper)Polarizabilities of α-t-Bu-ω-CN-Poly(methylphenyl)silane
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.
| | 2 | 4 | 6 | 8 | 10 | 12 | 14 |
| Si1 | 1.409 | 1.407 | 1.406 | 1.406 | 1.406 | 1.405 | 1.406 | Si2 | 0.819 | 0.831 | 0.832 | 0.832 | 0.832 | 0.832 | 0.832 | Si3 | 0.855 | 0.872 | 0.870 | 0.870 | 0.870 | 0.870 | 0.869 | Si4 | 1.248 | 0.864 | 0.877 | 0.878 | 0.878 | 0.878 | 0.878 | Si5 | | 0.859 | 0.876 | 0.876 | 0.876 | 0.876 | 0.875 | Si6 | | 1.247 | 0.864 | 0.876 | 0.877 | 0.877 | 0.878 | Si7 | | | 0.860 | 0.878 | 0.877 | 0.877 | 0.877 | Si8 | | | 1.247 | 0.863 | 0.876 | 0.877 | 0.878 | Si9 | | | | 0.860 | 0.878 | 0.878 | 0.877 | Si10 | | | | 1.248 | 0.864 | 0.876 | 0.877 | Si11 | | | | | 0.860 | 0.879 | 0.877 | Si12 | | | | | 1.248 | 0.864 | 0.876 | Si13 | | | | | | 0.860 | 0.878 | Si14 | | | | | | 1.248 | 0.864 | Si15 | | | | | | | 0.860 | Si16 | | | | | | | 1.248 | t-Bu | | | | | | | | –CN | | | | | | | | | 0.0093 | 0.0082 | 0.0073 | 0.0072 | 0.0071 | 0.0070 | 0.0068 |
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