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Substituent Effect in the First Excited Triplet State of Monosubstituted Benzenes
[Image: see text] The structure of 30 monosubstituted benzenes in the first excited triplet T(1) state was optimized with both unrestricted (U) and restricted open shell (RO) approximations combined with the ωB97XD/aug-cc-pVTZ basis method. The substituents exhibited diverse σ- and π-electron-donati...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7191863/ https://www.ncbi.nlm.nih.gov/pubmed/32363300 http://dx.doi.org/10.1021/acsomega.0c00712 |