Skeleton-side-group interaction in organopolysilane.
Skeleton-side-group interaction in organopolysilane.
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有机聚硅烷中的骨架侧基相互作用。
DOI：
10.1103/physrevb.36.8129
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发表时间：
1987
期刊：
影响因子：
--
通讯作者：
Inokuchi
中科院分区：
文献类型：
--
作者：
Takeda;Fujino;Seki;Inokuchi
从理论上研究了有机聚硅烷char2 2(Sixy)(X和Y分别为甲基(Me)和苯基(Phi))中由于混合而引起的骨架Char2 1侧基相互作用.并在紫外光电子能谱实验的基础上对实验结果进行了讨论。价带边的EnsureMath{\Sigma}-EnsureMath{\pi}相互作用不仅沿着Si骨架产生离域的Sigma态，而且在各个侧基中产生局域的Sigma态。另一方面，由于轨道的对称性，在导带边缘的${\ensuremath{\sigma}}^{\mathrm{*}}$-${\ensuremath{\pi}}^{\mathrm{*}}$相互作用被抑制。本文还给出了侧基取代和确保侧基团旋转对电子沿Si骨架分布影响的理论研究结果。
The skeleton\char21{}side-group interaction due to \ensuremath{\sigma}-\ensuremath{\pi} mixing in organopolysilane \char22{}(SiXY${)}_{n}$\char22{} where X and Y are methyl (Me) and phenyl (\ensuremath{\Phi}) groups, has been theoretically investigated. The results are discussed on the basis of uv photoemission experiments. The \ensuremath{\sigma}-\ensuremath{\pi} interaction at the valence-band edge produces not only the delocalized \ensuremath{\sigma} states along the Si skeleton, but also the localized \ensuremath{\pi} states in the individual \ensuremath{\Phi} side groups. On the other hand, the ${\ensuremath{\sigma}}^{\mathrm{*}}$-${\ensuremath{\pi}}^{\mathrm{*}}$ interaction at the conduction-band edge is inhibited owing to the orbital symmetry. This paper also presents the results of theoretical investigations on the influence of side-group substitution and of \ensuremath{\Phi}\char21{}side-group rotation on the electron distribution along the Si skeleton.