György Vankó
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View article: Rational Design of Transition Metal Based Molecular Spin State Switches: Tuning the High Spin to Low Spin Transition Rate by Ligand Substitution
Rational Design of Transition Metal Based Molecular Spin State Switches: Tuning the High Spin to Low Spin Transition Rate by Ligand Substitution Open
In a systematic study combining experimental and theoretical approaches we investigated the effect of electron withdrawing (EW) and donating (ED) substituents at the axial 4' position on both ground and excited state properties of the [Fe(…
View article: Rational Design of Transition Metal Based Molecular Spin State Switches: Tuning the High Spin to Low Spin Transition Rate by Ligand Substitution
Rational Design of Transition Metal Based Molecular Spin State Switches: Tuning the High Spin to Low Spin Transition Rate by Ligand Substitution Open
The effect of substitution in the axial 4' position by electron withdrawing (EW) and donating (ED) groups on the ground and excited state properties of the \feterpy complex is investigated in a systematic study. DFT calculations are used t…
View article: Excited-state structural characterization of a series of nanosecond-lived [Fe(terpy)2]2+ derivatives using x-ray solution scattering
Excited-state structural characterization of a series of nanosecond-lived [Fe(terpy)2]2+ derivatives using x-ray solution scattering Open
[ F e ( t e r p y ) 2 ] 2 + (terpy = 2,2′:6′,2″-terpyridine) is a transition metal complex where the spin state is photoswitchable and where the properties of the metal-centered quintet excited state (5MC) can be tuned by substituting diff…
View article: Rational Design of Transition Metal Based Molecular Spin State Switches: Tuning the High Spin to Low Spin Transition Rate by Ligand Substitution
Rational Design of Transition Metal Based Molecular Spin State Switches: Tuning the High Spin to Low Spin Transition Rate by Ligand Substitution Open
The effect of substitution in the axial 4' position by electron withdrawing (EW) and donating (ED) groups on the ground and excited state properties of the \feterpy complex is investigated in a systematic study. DFT calculations are used t…
View article: Determining the Quintet Lifetimes in Side-ring Substituted [Fe(terpy)2]2+ Complexes
Determining the Quintet Lifetimes in Side-ring Substituted [Fe(terpy)2]2+ Complexes Open
We previously studied the effect of 4' substitution in iron(II)-bis-terpyridine complexes, showing that the photoexcited high-spin quintet-state is stabilized by electron-donating substituents. In this paper we explore the effects of elect…
View article: X-ray spectroscopy station for sample characterization at ELI Beamlines
X-ray spectroscopy station for sample characterization at ELI Beamlines Open
X-ray spectroscopy is a demanded tool across multiple user communities. Here we report on a new station for X-ray emission spectroscopy at the Extreme Light Infrastructure Beamlines Facility. The instrument utilizes the von Hamos geometry …
View article: Ultrafast 3MLCT quenching and vibrational coherence: excited-state dynamics of the first-discovered Fe(II)-carbene sensitiser resolved
Ultrafast 3MLCT quenching and vibrational coherence: excited-state dynamics of the first-discovered Fe(II)-carbene sensitiser resolved Open
The application of N-heterocyclic carbene (NHC) ligands represents a groundbreaking advance towards environment-friendly light-harvesting complexes, yet, even the excited-state dynamics of the first-discovered Fe-NHC photosensitiser [Fe(bm…
View article: CCDC 2217969: Experimental Crystal Structure Determination
CCDC 2217969: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2217041: Experimental Crystal Structure Determination
CCDC 2217041: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2217034: Experimental Crystal Structure Determination
CCDC 2217034: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2217049: Experimental Crystal Structure Determination
CCDC 2217049: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2217040: Experimental Crystal Structure Determination
CCDC 2217040: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Molecular Engineering to Tune Functionality: The Case of Cl-Substituted [Fe(terpy) <sub>2</sub> ] <sup>2+</sup>
Molecular Engineering to Tune Functionality: The Case of Cl-Substituted [Fe(terpy) <sub>2</sub> ] <sup>2+</sup> Open
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…
View article: Branching mechanism of photoswitching in an Fe(II) polypyridyl complex explained by full singlet-triplet-quintet dynamics
Branching mechanism of photoswitching in an Fe(II) polypyridyl complex explained by full singlet-triplet-quintet dynamics Open
It has long been known that irradiation with visible light converts Fe(II) polypyridines from their low-spin (singlet) to high-spin (quintet) state, yet mechanistic interpretation of the photorelaxation remains controversial. Herein, we si…
View article: Ultrafast <sup>3</sup>MLCT quenching and vibrational coherence: excited-state dynamics of the first-discovered Fe(<scp>ii</scp>)–carbene sensitiser resolved
Ultrafast <sup>3</sup>MLCT quenching and vibrational coherence: excited-state dynamics of the first-discovered Fe(<span>ii</span>)–carbene sensitiser resolved Open
Full-dimensional trajectory surface hopping dynamics simulations reveal the intricate details of the photorelaxation mechanism in [Fe(bmip) 2 ] 2+ , the first-discovered Fe–carbene photosensitiser (bmip = 2,6-bis(3-methyl-imidazole-1-ylidi…
View article: Atomic-scale observation of solvent reorganization influencing photoinduced structural dynamics in a copper complex photosensitizer
Atomic-scale observation of solvent reorganization influencing photoinduced structural dynamics in a copper complex photosensitizer Open
Ultrafast X-ray measurements reveal the mechanisms of the solvent influence on photosensitizing activity.
View article: X-ray emission study of aromaticity in heteroorganic switches
X-ray emission study of aromaticity in heteroorganic switches Open
TNA project number: 22002856-ST Scientific background: Sulphur is a key element in organic molecules, used as parts in organic electronics. To improve S based molecular devices, an understanding of their …
View article: X-ray emission study of aromaticity in heteroorganic switches
X-ray emission study of aromaticity in heteroorganic switches Open
TNA project number: 22002856-ST Scientific background: Sulphur is a key element in organic molecules, used as parts in organic electronics. To improve S based molecular devices, an understanding of their …
View article: Molecular engineering to tune functionality: the case of Cl substituted [Fe(terpy)2]2+
Molecular engineering to tune functionality: the case of Cl substituted [Fe(terpy)2]2+ Open
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 explore how s…
View article: Atomic-scale observation of solvent reorganization influencing photoinduced structural dynamics in a copper complex photosensitizer
Atomic-scale observation of solvent reorganization influencing photoinduced structural dynamics in a copper complex photosensitizer Open
Photochemical reactions in solution are governed by a complex interplay between transient intramolecular electronic and nuclear structural changes and accompanying solvent rearrangements. State-of-the-art time-resolved X-ray solution scatt…
View article: Tracking structural solvent reorganization and recombination dynamics following e− photoabstraction from aqueous I− with femtosecond x-ray spectroscopy and scattering
Tracking structural solvent reorganization and recombination dynamics following e− photoabstraction from aqueous I− with femtosecond x-ray spectroscopy and scattering Open
We present a sub-picosecond resolved investigation of the structural solvent reorganization and geminate recombination dynamics following 400 nm two-photon excitation and photodetachment of a valence p electron from the aqueous atomic solu…
View article: Branching mechanism of photoswitching in Fe(II) polypyridyl complexes explained by full singlet-triplet-quintet dynamics
Branching mechanism of photoswitching in Fe(II) polypyridyl complexes explained by full singlet-triplet-quintet dynamics Open
It has long been known that irradiation with visible light converts Fe(II) polypyridines from their low-spin (singlet) to high-spin (quintet) state, yet mechanistic interpreation of the photorelaxation remains contraversal. Herein, we simu…
View article: Multicolor single-analyzer high-energy-resolution XES spectrometer for simultaneous examination of different elements
Multicolor single-analyzer high-energy-resolution XES spectrometer for simultaneous examination of different elements Open
The present work demonstrates the performance of a von Hámos high-energy-resolution X-ray spectrometer based on a non-conventional conical Si single-crystal analyzer. The analyzer is tested with different primary and secondary X-ray source…
View article: Site‐Selective Real‐Time Observation of Bimolecular Electron Transfer in a Photocatalytic System Using L‐Edge X‐Ray Absorption Spectroscopy**
Site‐Selective Real‐Time Observation of Bimolecular Electron Transfer in a Photocatalytic System Using L‐Edge X‐Ray Absorption Spectroscopy** Open
Time‐resolved X‐ray absorption spectroscopy has been utilized to monitor the bimolecular electron transfer in a photocatalytic water splitting system. This has been possible by uniting the local probe and element specific character of X‐ra…
View article: Publisher’s Note: Femtosecond X-Ray Scattering Study of Ultrafast Photoinduced Structural Dynamics in Solvated <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mo stretchy="false">[</mml:mo><mml:mi>Co</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:mi>terpy</mml:mi><mml:msub><mml:mrow><mml:mo stretchy="false">)</mml:mo></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub><mml:msup><mml:mrow><mml:mo stretchy="false">]</mml:mo></mml:mrow><mml:mrow><mml:mn>2</mml:mn><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math> [Phys. Rev. Lett. <b>117</b>, 013002 (2016)]
Publisher’s Note: Femtosecond X-Ray Scattering Study of Ultrafast Photoinduced Structural Dynamics in Solvated [Phys. Rev. Lett. <b>117</b>, 013002 (2016)] Open
This corrects the article DOI: 10.1103/PhysRevLett.117.013002.
View article: Quantum-chemistry-aided ligand engineering for potential molecular switches: changing barriers to tune excited state lifetimes
Quantum-chemistry-aided ligand engineering for potential molecular switches: changing barriers to tune excited state lifetimes Open
DFT predicts the ability to tune the energy barrier between the quintet and singlet states of an iron complex, and thus the quintet lifetime, with selected substituents on the ligand; this prediction is confirmed by time-resolved spectrosc…
View article: Site-selective and real-time observation of bimolecular electron transfer during photocatalytic water splitting
Site-selective and real-time observation of bimolecular electron transfer during photocatalytic water splitting Open
Time-resolved X-ray absorption spectroscopy has been utilized to monitor the bimolecular electron transfer in a photocatalytic water splitting system for the first time. This has been possible by uniting the local probe and element specifi…
View article: Hot Branching Dynamics in a Light‐Harvesting Iron Carbene Complex Revealed by Ultrafast X‐ray Emission Spectroscopy
Hot Branching Dynamics in a Light‐Harvesting Iron Carbene Complex Revealed by Ultrafast X‐ray Emission Spectroscopy Open
Iron N‐heterocyclic carbene (NHC) complexes have received a great deal of attention recently because of their growing potential as light sensitizers or photocatalysts. We present a sub‐ps X‐ray spectroscopy study of an Fe II NHC complex th…
View article: Hot Branching Dynamics in a Light‐Harvesting Iron Carbene Complex Revealed by Ultrafast X‐ray Emission Spectroscopy
Hot Branching Dynamics in a Light‐Harvesting Iron Carbene Complex Revealed by Ultrafast X‐ray Emission Spectroscopy Open
Iron N‐heterocyclic carbene (NHC) complexes have received a great deal of attention recently because of their growing potential as light sensitizers or photocatalysts. We present a sub‐ps X‐ray spectroscopy study of an Fe II NHC complex th…
View article: Elucidation of the photoaquation reaction mechanism in ferrous hexacyanide using synchrotron x-rays with sub-pulse-duration sensitivity
Elucidation of the photoaquation reaction mechanism in ferrous hexacyanide using synchrotron x-rays with sub-pulse-duration sensitivity Open
Ligand substitution reactions are common in solvated transition metal complexes, and harnessing them through initiation with light promises interesting practical applications, driving interest in new means of probing their mechanisms. Usin…