A DFT Study on the Excited Electronic States of Cyanopolyynes: Benchmarks and Applications
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DOI: 10.3390/molecules27185829
Abstract: 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 HC2m+1N (m = 0–13) and dinitriles… read more here.
Keywords: dft study; electronic states; excited electronic; states cyanopolyynes ... See more keywords