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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...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2018
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Materias: | |
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 |