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Isocorroles as Homoaromatic NIR-Absorbing Chromophores: A First Quantum Chemical Study

Density functional theory calculations of magnetically induced current densities have revealed high diatropic ring currents in unsubstituted isocorrole consistent with homoaromatic character. An examination of the Kohn-Sham molecular orbitals showed clear evidence of homoconjugative interactions in...

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Detalles Bibliográficos
Autores principales:	Foroutan-Nejad, Cina, Larsen, Simon, Conradie, Jeanet, Ghosh, Abhik
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2018
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6086901/ https://www.ncbi.nlm.nih.gov/pubmed/30097587 http://dx.doi.org/10.1038/s41598-018-29819-3

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