As the calculations show, the difference between the ligands only affects the HOMO, since the LUMO is located on the other bpy ligands. Unfortunately, the imidazol ring is not shown. Can you explain, why for R=H the HOMO energy is the lowest, although the substituents CH3 and F show an opposite inductive effect?
Esther Sánchez said…
Interesting work. What is the chemical stability of ruthenium complexes for use in LEC devices?, are these compounds colorful? and what other substituents on the ligands do you suggest for better inductive effect
Anonymous said…
-Fabian Dietrich: Thanks for your question, yes it not shows the imadazol portion (sorry for that), but not has a relevant effect because is similar to all. However, for Ru-L2 has a minor contribution of metal and little more to phenantroline. Probably, the CH3 groups act as donor and allow to increase (even a little) to the electron density in the phenanthroline zone. For Ru-L1 and Ru-L3, are similar in energy and the substitution not affect (only can say for now). But we will study this system by electrochemical, allowing the understanding of a better way the electronic.
- Esther Sánchez: Thanks. The complexes as Ruthenium and Iridium, commonly are stable and use also for DSSCs (are colorful). Respect to other substituents is necessary to evaluate many things relating to the scientific and/or commercial device (functional project ) for example, price, synthesis, stability, effect quenching, etc. But other donor or acceptor groups can you used can be R= CF3, NCH3
Comments
For Ru-L1 and Ru-L3, are similar in energy and the substitution not affect (only can say for now). But we will study this system by electrochemical, allowing the understanding of a better way the electronic.
- Esther Sánchez: Thanks. The complexes as Ruthenium and Iridium, commonly are stable and use also for DSSCs (are colorful).
Respect to other substituents is necessary to evaluate many things relating to the scientific and/or commercial device (functional project ) for example, price, synthesis, stability, effect quenching, etc. But other donor or acceptor groups can you used can be R= CF3, NCH3