A Computational Investigation of the Substituent Effects on Geometric, Electronic, and Optical Properties of Siloles and 1,4-Disilacyclohexa-2,5-dienes

Thirty two differently substituted siloles 1a–1p and 1,4-disilacyclohexa-2,5-dienes 2a–2p were investigated by quantum chemical calculations using the PBE0 hybrid density functional theory (DFT) method. The substituents included σ-electron donating and withdrawing, as well as π-electron donating and...

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Detalles Bibliográficos
Autores principales: Denisova, Aleksandra V., Tibbelin, Julius, Emanuelsson, Rikard, Ottosson, Henrik
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6155320/
https://www.ncbi.nlm.nih.gov/pubmed/28264524
http://dx.doi.org/10.3390/molecules22030370

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6155320/
https://www.ncbi.nlm.nih.gov/pubmed/28264524
http://dx.doi.org/10.3390/molecules22030370

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