Absorption and Fluorescence Signatures of 1,2,3-Triazole Based Regioisomers : Challenging Compounds for TD-DFT

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Katan, Claudine; Savel, Paul; Wong, Bryan M.; Roisnel, Thierry; Dorcet, Vincent; Fillaut, Jean-Luc; Jacquemin, Denis;
  • Publisher: Royal Society of Chemistry
  • Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS (issn: 1463-9076)
  • Publisher copyright policies & self-archiving
  • Related identifiers: doi: 10.1039/C4CP00478G
  • Subject: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry | [ CHIM.THEO ] Chemical Sciences/Theoretical and/or physical chemistry | [CHIM]Chemical Sciences

International audience; In the continuous quest for improving TD-DFT methodologies as a tool to predict the photophysical features of solvated chro- mophores, we herein investigate two model regioisomers based on the 1,2,3-triazole moiety. Starting from their experiment... View more