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The excitation spectra of dibenzoborole containing π-electron systems: Controlling the electronic spectra by changing the p (π)− π* conjugation

We report time dependent density functional theory (TDDFT) calculations of the vertical excitation energies for the singlet states of three-coordinate 5H-Dibenzoborole (DBB) derivatives and four-coordinate 5-Fluoro-5H-dibenzoborole ion (FDBB) derivatives. These molecules show remarkable hypsochromic...

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Detalhes bibliográficos
Main Authors: Thanthiriwatte, Kanchana S., Gwaltney, Steven R.
Formato: Artigo
Idioma:Inglês
Publicado em: 2006
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Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2562313/
https://ncbi.nlm.nih.gov/pubmed/16480302
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp0545492
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