Computational Study of the Electronic Absorption Spectra of Polyhydrosilanes

被引：4

作者：

Sacarescu, L. ^{[1
]}

Fortuna, M. ^{[1
]}

Soroceanu, M. ^{[1
]}

Cojocaru, C. ^{[1
]}

Sacarescu, G. ^{[1
]}

Simionescu, M. ^{[1
]}

Harabagiu, V. ^{[1
]}

机构：

[1] Inst Macromol Chem Petru Poni, Iasi 700487, Romania

来源：

SILICON | 2015年 / 7卷 / 04期

关键词：

Polysilanes; sigma-conjugated polymers; Optical properties; Molecular modeling; POLYSILANE HIGH POLYMERS; MOLECULAR-WEIGHT;

D O I：

10.1007/s12633-014-9212-4

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The UV absorption spectra of polyhydrosilanes are investigated with the purpose to obtain a model that correlates specific aspects of the electronic spectra to the polymer chemical structure. For this purpose polysilanes with a well defined chemical structure were synthesized in similar reaction conditions. UV investigations have been carried out to obtain the profile of the synthesized polysilane electronic spectra and identify the effects induced by both structural and conformational changes. Molecular modeling calculations were then correlated with the experimental results in order to connect the electronic system to the polysilane structure. Such a method is useful to study polysilanes with complex structures where parts of the polymeric architecture should have a specific influence on the conjugated electrons system.

引用

页码：343 / 349

页数：7

共 19 条

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[2]

Jang SH, 1996, B KOR CHEM SOC, V17, P443

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