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Aug 8, 2024 - Data for Fig 1
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Aug 8, 2024 - Data for Fig 1
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Nov 8, 2023 - Wigner Research Centre for Physics
Papp, Mariann; Keszthelyi, Tamás; Vancza, Andor; Bajnóczi, G. Éva; Kováts, Éva; Németh, Zoltán; Bogdán, Csilla; Bazsó, Gábor; Rozgonyi, Tamás; Vankó, György, 2023, "Molecular Engineering to Tune Functionality: The Case of Cl-Substituted [Fe(terpy)2]2+", https://hdl.handle.net/21.15109/CONCORDA/VF4I94, ARP, V1
The properties of transition-metal complexes and their chemical dynamics can be effectively modified with ligand substitutions, and theory can be a great aid to such molecular engineering. In this paper, we first theoretically explored how substitution with a Cl atom at different positions of the terpyridine ligand affects the electronic structure...
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