Understanding the Effect of Conformation on Hole Delocalization in Poly(dimethylsilane).

Jovanovic, Milena; Michl, Josef

Jovanovic, Milena; Michl, Josef.

Afiliação

Jovanovic M; Department of Chemistry and Biochemistry , University of Colorado , Boulder , Colorado 80309-0215 , United States.
Michl J; Institute of Organic Chemistry and Biochemistry , Academy of Sciences of the Czech Republic , Flemingovo nám. 2 , 16610 Prague 6, Czech Republic.

J Am Chem Soc ; 140(36): 11158-11160, 2018 09 12.

Article em En | MEDLINE | ID: mdl-30114903

ABSTRACT

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.

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2018 Tipo de documento: Article

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2018 Tipo de documento: Article