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<sub>2<i>m</i>+1</sub>N (<i>m</i> = 0–13) and dinitr...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2022-09-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/27/18/5829 |