Are Fully Conjugated Expanded Indenofluorenes Analogues and Diindeno[<i>n</i>]thiophene Derivatives Diradicals? A Simplified (Spin-Flip) Time-Dependent Density Functional Theory [(SF-)sTD-DFT] Study.

de Wergifosse, Marc; Seibert, Jakob; Champagne, Benoît; Grimme, Stefan

Are Fully Conjugated Expanded Indenofluorenes Analogues and Diindeno[n]thiophene Derivatives Diradicals? A Simplified (Spin-Flip) Time-Dependent Density Functional Theory [(SF-)sTD-DFT] Study.

de Wergifosse, Marc; Seibert, Jakob; Champagne, Benoît; Grimme, Stefan.

Afiliação

de Wergifosse M; Mulliken Center for Theoretical Chemistry , Institut für Physikalische und Theoretische Chemie , Beringstrasse 4 , 53115 Bonn , Germany.
Seibert J; Mulliken Center for Theoretical Chemistry , Institut für Physikalische und Theoretische Chemie , Beringstrasse 4 , 53115 Bonn , Germany.
Champagne B; Laboratoire de Chimie Théorique , Département de Chimie , Namur Institute of Structured Matter, 5000 Namur , Belgium.
Grimme S; Mulliken Center for Theoretical Chemistry , Institut für Physikalische und Theoretische Chemie , Beringstrasse 4 , 53115 Bonn , Germany.

J Phys Chem A ; 123(45): 9828-9839, 2019 Nov 14.

Article em En | MEDLINE | ID: mdl-31633918

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Phys Chem A Assunto da revista: QUIMICA Ano de publicação: 2019 Tipo de documento: Article País de afiliação: Alemanha País de publicação: Estados Unidos

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