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A DFT Study on the Excited Electronic States of Cyanopolyynes: Benchmarks and Applications
Highly unsaturated chain molecules are interesting due to their potential application as nanowires and occurrence in interstellar space. Here, we focus on predicting the electronic spectra of polyynic nitriles HC(2m+1)N (m = 0–13) and dinitriles NC(2n+2)N (n = 0–14). The results of time-dependent de...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9500640/ https://www.ncbi.nlm.nih.gov/pubmed/36144567 http://dx.doi.org/10.3390/molecules27185829 |