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Reflection of Molecular Twist in Unoccupied Molecular Orbitals in PTCDI Derivatives: A Density Functional Study
[Image: see text] In this work, the structural and electronic properties of perylene tetracarboxylic diimide (PTCDI) derivative molecules have been calculated using density functional theory simulations. Here, we have obtained the equilibrium geometry for certain PTCDI derivatives and calculated the...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2017
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6645503/ https://www.ncbi.nlm.nih.gov/pubmed/31457434 http://dx.doi.org/10.1021/acsomega.7b01407 |