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Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis

It is common to introduce electron-donating or electron-withdrawing substituent groups into functional conjugated molecules (such as dyes) to tune their electronic structure properties (such as frontier orbital energy levels) and photophysical properties (such as absorption and emission wavelengths)...

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Publicado en:Chem Sci
Autores principales: Mao, Yuezhi, Head-Gordon, Martin, Shao, Yihan
Formato: Artigo
Lenguaje:Inglês
Publicado: Royal Society of Chemistry 2018
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Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC6253684/
https://ncbi.nlm.nih.gov/pubmed/30568785
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c8sc02990c
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