Electronic Structure and Energy Transfer in Europium(III)–Ciprofloxacin Complexes: A Theoretical Study

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 120; no. 38; pp. 7529 - 7537
• Main Authors: Emelina, Tatiana B, Freidzon, Alexandra Ya, Bagaturyants, Alexander A, Karasev, Vladimir E
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 29.09.2016
• Subjects: Ciprofloxacin - chemistry; Electrons; Energy Transfer; Europium - chemistry; Models, Chemical; Molecular Structure; Photochemical Processes

The structure and ligand-localized excited states of [Eu­(cfqH) (cfq)­(H2O)4]­Cl2 (cfqH is ciprofloxacin) are studied by XMCQDPT2/CASSCF with full geometry optimization. The complex includes one anionic and one zwitterionic ligand. Two low-lying triplet states, both localized on the anionic ligand,...