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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...

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Bibliografische gegevens
Gepubliceerd in:ACS Omega
Hoofdauteurs: Dobrowolski, Jan Cz., Karpińska, Grażyna
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: American Chemical Society 2020
Online toegang:https://ncbi.nlm.nih.gov/pmc/articles/PMC7191863/
https://ncbi.nlm.nih.gov/pubmed/32363300
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.0c00712
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