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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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| Publicado no: | J Comput Chem |
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| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
John Wiley & Sons, Inc.
2018
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6587560/ https://ncbi.nlm.nih.gov/pubmed/30515900 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.25731 |
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