A5013220802- Crystallization and Solubility Studies
- Magnetism in coordination complexes
- X-ray Diffraction in Crystallography
- Metal complexes synthesis and properties
- Metal-Catalyzed Oxygenation Mechanisms
- Molecular Junctions and Nanostructures
- Advanced Chemical Physics Studies
- Photochemistry and Electron Transfer Studies
- Porphyrin and Phthalocyanine Chemistry
HUN-REN Wigner Research Centre for Physics
2022-2025
Budapest University of Technology and Economics
2023-2024
[ F e ( t r p y ) 2 ] + (terpy = 2,2′:6′,2″-terpyridine) is a transition metal complex where the spin state photoswitchable and properties of metal-centered quintet excited (5MC) can be tuned by substituting different electron withdrawing or donating groups on 4′ position terpyridine. To better understand physics determining photoswitching performance, deeper insight into positions relevant potential energy surfaces molecular structure 5MC needed. We present structural investigation based...
The properties of transition-metal complexes and their chemical dynamics can be effectively modified with ligand substitutions, theory a great aid to such molecular engineering. In this paper, we first theoretically explored how substitution Cl atom at different positions the terpyridine affects electronic structure [Fe(terpy)2]2+ complex. We found that besides position 4′, next most promising candidate cause substantial effects is where side pyridine ring substituted 5 (β). Therefore, next,...
The effect of substitution in the axial 4' position by electron withdrawing (EW) and donating (ED) groups on ground excited state properties \feterpy complex is investigated a systematic study. DFT calculations are used to determine geometric electronic structures substituted complexes, these calculated results were compared experimental from stationary time-resolved spectroscopy. question how this interplay theory experiment can be context ligand engineering also considered.
[Fe(terpy)2]2+ (terpy = 2,2':6',2''-terpyridine) is a transition metal complex where the spin state photoswitchable and properties of metal-centered quintet excited (5MC) can be tuned by substituting different Electron Withdrawing (EW) or Donating (ED) groups on 4' position terpyridine. To better understand physics determining photoswitching performance, deeper insight into positions relevant potential energy surfaces molecular structure 5MC needed. We present structural investigation based...
We previously studied the effect of 4' substitution in iron(II)-bis-terpyridine complexes, showing that photoexcited high-spin quintet-state is stabilized by electron-donating substituents. In this paper we explore effects ( X = NH2 , Cl ) and withdrawing NO2 substituents 5,5" positions on stability lifetime quintet-state. used a simple densitiy-functional theory (DFT) based method had been proven fairly accurate case to estimate energy barrier quintet-singlet transition thereby predict...
The properties of transition metal complexes and their chemical dynamics can be effectively modified with ligand substitutions, theory a great aid to such molecular engineering. In this paper we first theoretically explore how substitution Cl atom at different positions the terpyridine affects electronic structure [Fe(terpy)2]2+ complex. We found that besides position 4’, next most promising candidate cause substantial effects is where side pyridine ring substituted 5 (beta). Therefore,...