理解构象对聚（二甲基硅烷）中空穴离域的影响。
Understanding the Effect of Conformation on Hole Delocalization in Poly(dimethylsilane).
作者信息
Jovanovic Milena, Michl Josef
机构信息
Department of Chemistry and Biochemistry , University of Colorado , Boulder , Colorado 80309-0215 , United States.
Institute of Organic Chemistry and Biochemistry , Academy of Sciences of the Czech Republic , Flemingovo nám. 2 , 16610 Prague 6, Czech Republic.
出版信息
J Am Chem Soc. 2018 Sep 12;140(36):11158-11160. doi: 10.1021/jacs.8b05829. Epub 2018 Aug 29.
PMID:30114903
Abstract
Density functional theory calculations confirm that the simple explanation of the origin of the striking conformational dependence of σ-electron localization/delocalization in polysilanes offered by the extremely simple Ladder C model is correct.
摘要
密度泛函理论计算证实，由极其简单的阶梯C模型给出的关于聚硅烷中σ电子局域化/离域化显著构象依赖性起源的简单解释是正确的。
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