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Rational design of near‐infrared absorbing organic dyes: Controlling the HOMO–LUMO gap using quantitative molecular orbital theory

Principles are presented for the design of functional near‐infrared (NIR) organic dye molecules composed of simple donor (D), spacer (π), and acceptor (A) building blocks in a D‐π‐A fashion. Quantitative Kohn–Sham molecular orbital analysis enables accurate fine‐tuning of the electronic properties o...

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Detalles Bibliográficos
Autores principales:	Narsaria, Ayush K., Poater, Jordi, Fonseca Guerra, Célia, Ehlers, Andreas W., Lammertsma, Koop, Bickelhaupt, F. Matthias
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	John Wiley & Sons, Inc. 2018
Materias:	Full Papers
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6587560/ https://www.ncbi.nlm.nih.gov/pubmed/30515900 http://dx.doi.org/10.1002/jcc.25731

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