Antonı́n Vlček, Stanislav Záliš,
... Series of Halide Rhenium(I) Bipyridine Complexes"†Antonín Vlček and Stanislav ZálišView Author Information Department of Chemistry and Centre ...
Tópico(s): Catalysis and Oxidation Reactions
2005 - American Chemical Society | The Journal of Physical Chemistry A
Radka Baková, Majed Chergui, Chantal Daniel, Antonı́n Vlček, Stanislav Záliš,
Tópico(s): Organic Light-Emitting Diodes Research
2011 - Elsevier BV | Coordination Chemistry Reviews
Antonı́n Vlček, Stanislav Záliš,
The state of art of the DFT description of charge-transfer electronic excited states of (mostly) d6 transition metal complexes is presented and discussed. A brief theoretical background places DFT amongst quantum-chemical techniques and discusses the approximations involved. The time-dependent DFT (TD-DFT) treatment of electronic transitions is introduced, with emphasis on the challenges presented by long-range charge separation. Various ways how to characterize excited states in chemically relevant ...
Tópico(s): Free Radicals and Antioxidants
2006 - Elsevier BV | Coordination Chemistry Reviews
Radka Heydová, Etienne Gindensperger, Roberta Romanò, Jan Sýkora, Antonı́n Vlček, Stanislav Záliš, Chantal Daniel,
The lowest-lying spectral transitions in [ReX(CO)3(bpy)] (X = Cl, Br, I; bpy = 2,2′-bipyridine) complexes were calculated by means of spin–orbit time-dependent density functional theory (SO-TD-DFT) and spin–orbit multistate complete active space second-order perturbation theory (SO-MS-CASPT2). Computational results are compared with absorption spectra measured in different solvents and used to qualitatively explain the temperature dependence of the phosphorescence decay parameters that were measured for ...
Tópico(s): Lanthanide and Transition Metal Complexes
2012 - American Chemical Society | The Journal of Physical Chemistry A
Alexandr Belosludtsev, Jiří Houška, J. Vlček, Stanislav Haviar, R. Čerstvý, J. Rezek, Miroslav Kettner,
Hafnium oxynitride ceramics were prepared in the form of thin films by high-power impulse magnetron sputtering of Hf in various Ar+O2+N2 gas mixtures. Smooth composition control was achieved by maximizing the degree of dissociation in plasma, suppressing the importance of the difference between reactivities of undissociated O2 and N2. The application potential of the films was further enhanced by extremely high deposition rates (e.g. 230 nm/min for stoichiometric HfO2; achieved by feedback pulsed ...
Tópico(s): Ferroelectric and Negative Capacitance Devices
2017 - Elsevier BV | Ceramics International
A. Rusina, Antonı́n Vlček, Stanislav Záliš,
... papers by this authorAntonin A. Vlček, Antonin A. Vlček J. Heyrovský-Institut für Physikalische Chemie und Elektrochemie der Tschechoslowakischen Akademie der Wissenschaften, Prag, ČSSRSearch for more papers by this authorStanislav Záliš, Stanislav Záliš J. Heyrovský-Institut für Physikalische Chemie und ... papers by this authorAntonin A. Vlček, Antonin A. Vlček J. Heyrovský-Institut für Physikalische Chemie und Elektrochemie der Tschechoslowakischen Akademie der Wissenschaften, Prag, ČSSRSearch for more papers by this authorStanislav Záliš, Stanislav Záliš J. Heyrovský-Institut für Physikalische Chemie und ...
Tópico(s): Chemical Synthesis and Analysis
1979 - Deutscher Verlag für Grundstoffindustrie | Zeitschrift für Chemie
Irena Kratochvílová, Alexander Kovalenko, Andrew Taylor, F. Fendrych, V. Řezáčová, Jan Vlček, Stanislav Záliš, Jakub Šebera, Petr Cígler, M Ledvina, Miloš Nesládek,
Abstract Nanodiamond is a novel and promising material for in vitro and in vivo imaging in living cells. In this work, we studied (using quantum chemical calculation methods) how the various surface terminations affect the conditions for the fluorescence of nitrogen‐vacancy (NV) centers in nanodiamond particles. We worked with clusters containing between 35 and 86 atoms of carbon containing NV centers with different charge states of their vacancies (NV − and NV 0 ) and with different terminations: OH, ...
Tópico(s): Ion-surface interactions and analysis
2010 - Wiley | physica status solidi (a)
T. Petkova, M. Mitkova, Miroslav Vlček, Stanislav V. Vassilev,
Glasses from the Se–Ag–I system have been investigated. Structural information is gathered based on results collected by a combination of several types of diffraction measurements. First coordination sphere at r=2.3–2.5 Å determined by radial distribution function calculations can be assumed to be composed by Se–Ag and Ag–I correlations in the network units and Se–Se correlation in the Se cluster units. The interatomic distances and average bond angles decrease with the introduction of additives ...
Tópico(s): Chalcogenide Semiconductor Thin Films
2003 - Elsevier BV | Journal of Non-Crystalline Solids
Tomáš Bárta, J. Vlček, Jiří Houška, Stanislav Haviar, R. Čerstvý, Jolanta Szelwicka, Matthias Fahland, John Fahlteich,
The reversible semiconductor-to-metal transition of vanadium dioxide (VO2) makes VO2-based coatings a promising candidate for thermochromic smart windows, reducing the energy consumption of buildings. This paper deals with maximizing the application potential of these coatings in terms of their performance, an industry-friendly preparation technique, and an industrially relevant substrate. We present a scalable sputter deposition technique for the preparation of strongly thermochromic ZrO2/V0.984W0. ...
Tópico(s): ZnO doping and properties
2020 - Multidisciplinary Digital Publishing Institute | Coatings
Antonı́n Vlček, Hana Kvapilová, Michael Towrie, Stanislav Záliš,
ConspectusUltrafast electron transfer (ET) processes are important primary steps in natural and artificial photosynthesis, as well as in molecular electronic/photonic devices. In biological systems, ET often occurs surprisingly fast over long distances of several tens of angströms. Laser-pulse irradiation is conveniently used to generate strongly oxidizing (or reducing) excited states whose reactions are then studied by time-resolved spectroscopic techniques. While photoluminescence decay and UV–vis ...
Tópico(s): CO2 Reduction Techniques and Catalysts
2015 - American Chemical Society | Accounts of Chemical Research
Hana Kvapilová, Antonı́n Vlček, Vincenzo Barone, Małgorzata Biczysko, Stanislav Záliš,
Infrared spectra of [Re(X)(CO)(3)(α-diimine)] (α-diimine = 2,2'-bipyridine, X = Cl, NCS, or pyridylimidazo[1,5-a]pyridine, X = Cl) in the ground and the lowest triplet electronic states were calculated by a global hybrid density functional going beyond the harmonic level by means of second-order vibrational perturbation theory (VPT2) and including bulk solvent effects by the polarizable continuum model (PCM). The full-dimensionality (FD) VPT2 is compared with the reduced-dimensionality (RD) model, where only ...
Tópico(s): Synthesis and Biological Evaluation
2015 - American Chemical Society | The Journal of Physical Chemistry A
Ana María Blanco‐Rodríguez, Michael Towrie, Jean‐Paul Collin, Stanislav Záliš, Antonı́n Vlček,
Two sets of supramolecular rhenium carbonyl-phenanthroline complexes were prepared: fac-[Re(Cl)(CO)3(N,N)] and fac-[Re(Etpy)(CO)3(N,N)]+, where N,N is 2,9-di-anisyl-1,10-phenanthroline (dap) or two related macrocyclic ligands, where the two anisyl groups are connected by a polyether chain of different length and rigidity (m27, m30), which wraps around and above the equatorial Re(CO)2 group. The excited-state character and relaxation dynamics of these complexes were investigated by picosecond time- ...
Tópico(s): Supramolecular Chemistry and Complexes
2009 - Royal Society of Chemistry | Dalton Transactions
Anders Gabrielsson, Michael Towrie, Stanislav Záliš, Antonı́n Vlček,
The character and dynamics of the low-lying excited states of [Ru(X)(X′)(CO)2(iPr-dab)] (X = X′ = Cl or I; X = Me, X′ = I; X = SnPh3, X′ = Cl; iPr-dab = N,N′-diisopropyl-1,4-diazabutadiene) were studied experimentally by pico- and nanosecond time-resolved IR spectroscopy (TRIR) and (for X = X′ = Cl or I) computationally using density functional theory (DFT) and time-dependent DFT (TD-DFT) techniques. The lowest allowed electronic transition occurs between 390 and 460 nm and involves charge transfer from the Ru(halide)( ...
Tópico(s): Lanthanide and Transition Metal Complexes
2008 - American Chemical Society | Inorganic Chemistry
Andrea Cannizzo, Ana María Blanco‐Rodríguez, Amal El Nahhas, Jakub Šebera, Stanislav Záliš, Antonı́n Vlček, Majed Chergui,
Ultrafast electronic-vibrational relaxation upon excitation of the singlet charge-transfer b1A' state of [Re(L)(CO)3(bpy)] n (L = Cl, Br, I, n = 0; L = 4-Et-pyridine, n = 1+) in acetonitrile was investigated using the femtosecond fluorescence up-conversion technique with polychromatic detection. In addition, energies, characters, and molecular structures of the emitting states were calculated by TD-DFT. The luminescence is characterized by a broad fluorescence band at very short times, and evolves to the ...
Tópico(s): Molecular Junctions and Nanostructures
2008 - American Chemical Society | Journal of the American Chemical Society
Amal El Nahhas, Andrea Cannizzo, Frank van Mourik, Ana María Blanco‐Rodríguez, Stanislav Záliš, Antonı́n Vlček, Majed Chergui,
Ultrafast excited-state dynamics of [Re(L)(CO)(3)(bpy)](n) (L = Cl, Br, n = 0; L = 4-ethyl-pyridine (Etpy), n = 1+; bpy = 2,2'-bipyridine) have been investigated in dimethylformamide (DMF) solution by fluorescence up-conversion (FlUC) and UV-vis transient absorption (TA) with approximately 100 fs time resolution. TA was also measured in the [1-ethyl-3-methyl-imidazolium]BF(4) ionic liquid. The complexes show a very broad fluorescence band at 540-550 nm at zero time delay, which decays with 100-140 fs (depending on ...
Tópico(s): Lanthanide and Transition Metal Complexes
2010 - American Chemical Society | The Journal of Physical Chemistry A
P Langer, M Tajtáková, Anton Kočan, Ján Petrı́k, Juraj Koška, L Kšinantová, Žofia Rádiková, Jozef Ukropec, Richard Imrich, Miloslava Hučková, Jana Chovancová, Beata Drobná, Stanislav Jursa, Miroslav Vlček, Aake Bergman, María Athanasiadou, Lotta Hovander, Yoshimasa Shishiba, T. Trnovec, E Seböková, I Klimeś,
We examined 2046 adults (834 males and 1212 females aged 20–75 years) from polluted district in East Slovakia (POLL) and two neighboring upstream and upwind located districts of background pollution (BCGR). By ultrasound we estimated the thyroid volume (ThV), hypoechogenicity (HYE), nodules and cysts. Serum levels of thyrotropin (TSH), thyroperoxidase antibodies (TPOab) and thyroglobulin were estimated by electrochemiluminiscent assay and these of 15 PCB congeners, p,p′-DDE, p,p′-DDT, hexachlorobenzene ( ...
Tópico(s): Mercury impact and mitigation studies
2007 - Elsevier BV | Chemosphere
Ana María Blanco‐Rodríguez, Angel J. Di Bilio, Crystal Shih, Anna Katrine Museth, Ian P. Clark, Michael Towrie, Andrea Cannizzo, Jawahar Sudhamsu, Brian R. Crane, Jan Sýkora, Jay R. Winkler, Harry B. Gray, Stanislav Záliš, Antonı́n Vlček,
Abstract The [Re I (CO) 3 (4,7‐dimethyl‐1,10‐phenanthroline)(histidine‐124)(tryptophan‐122)] complex, denoted [Re I (dmp)(W122)], of Pseudomonas aeruginosa azurin behaves as a single photoactive unit that triggers very fast electron transfer (ET) from a distant (2 nm) Cu I center in the protein. Analysis of time‐resolved (ps–μs) IR spectroscopic and kinetics data collected on [Re I (dmp)(W122)AzM] (in which M=Zn II , Cu II , Cu I ; Az=azurin) and position‐122 tyrosine (Y), phenylalanine (F), and lysine (K) mutants, ...
Tópico(s): Photochemistry and Electron Transfer Studies
2011 - Wiley | Chemistry - A European Journal
Ana María Blanco‐Rodríguez, Michael Towrie, Jan Sýkora, Stanislav Záliš, Antonı́n Vlček,
ReI carbonyl-diimine complexes [Re(L-AA)(CO)3(N,N)]+ (N,N = bpy, phen) containing an aromatic amino acid (AA), phenylalanine (Phe), tyrosine (Tyr), or tryptophan (Trp), linked to Re by a pyridine-amido or imidazole-amido ligand L have been synthesized and their excited-state properties investigated by nanosecond time-resolved IR (TRIR) and emission spectroscopy. Near-UV optical excitation populates a ReI(CO)3→N,N 3MLCT excited state *[ReII(L-AA)(CO)3(N,N•–)]+. Decay to the ground state (50–300 ns lifetime) ...
Tópico(s): Free Radicals and Antioxidants
2011 - American Chemical Society | Inorganic Chemistry
Anders Gabrielsson, Michael Busby, Pavel Matousek, Michael Towrie, Eva Hevia, Luciano Cuesta, J. Pérez, Stanislav Záliš, Antonı́n Vlček,
UV-vis absorption and picosecond time-resolved IR (TRIR) spectra of amido and phosphido complexes fac-[Re(ER2)(CO)3(bpy)] (ER2 = NHPh, NTol2, PPh2, bpy = 2,2'-bipyridine, Tol = 4-methylphenyl) were investigated in conjunction with DFT and TD-DFT calculations in order to understand their ground-state electronic structure, low-lying electronic transitions and excited-state character and dynamics. The HOMO is localized at the amido/phosphido ligand. Amide and phosphide ligands are sigma-bonded to Re, the pi ...
Tópico(s): Advanced Chemical Physics Studies
2006 - American Chemical Society | Inorganic Chemistry
Amal El Nahhas, Renske M. van der Veen, Thomas J. Penfold, Van‐Thai Pham, Frederico A. Lima, R. Abela, Ana María Blanco‐Rodríguez, Stanislav Záliš, Antonı́n Vlček, Ivano Tavernelli, Ursula Röthlisberger, Christopher J. Milne, Majed Chergui,
Steady-state and picosecond time-resolved X-ray absorption spectroscopy is used to study the ground and lowest triplet states of [ReX(CO)3(bpy)]n+, X = Etpy (n = 1), Cl, or Br (n = 0). We demonstrate that the transient spectra at both the Re L3- and Br K-edges show the emergence of a pre-edge feature, absent in the ground-state spectrum, which is associated with the electron hole created in the highest occupied molecular orbital following photoexcitation. Importantly, these features have the same dynamics, ...
Tópico(s): CO2 Reduction Techniques and Catalysts
2012 - American Chemical Society | The Journal of Physical Chemistry A
Anders Gabrielsson, Pavel Matousek, Michael Towrie, František Hartl, Stanislav Záliš, Antonı́n Vlček,
The lowest absorption band of fac-[Re(Cl)(CO)3(5-NO2-phen)] encompasses two close-lying MLCT transitions. The lower one is directed to LUMO, which is heavily localized on the NO2 group. The UV−vis absorption spectrum is well accounted for by TD-DFT (G03/PBEPBE1/CPCM), provided that the solvent, MeCN, is included in the calculations. Near-UV excitation of fac-[Re(Cl)(CO)3(5-NO2-phen)] populates a triplet metal to ligand charge-transfer excited state, 3MLCT, that was characterized by picosecond time- ...
Tópico(s): Lanthanide and Transition Metal Complexes
2005 - American Chemical Society | The Journal of Physical Chemistry A
Ana Maria Blanco Rodríguez, Anders Gabrielsson, Majid Motevalli, Pavel Matousek, Michael Towrie, Jakub Šebera, Stanislav Záliš, Antonı́n Vlček,
Two new complexes fac-[Re(NCS)(CO)3(N,N)] (N,N = 2,2'-bipyridine (bpy), di-iPr-N,N-1,4-diazabutadiene (iPr-DAB)) were synthesized and their molecular structures determined by X-ray diffraction. UV−vis absorption, resonance Raman, emission, and picosecond time-resolved IR spectra were measured experimentally and calculated with TD-DFT. A good agreement between experimental and calculated ground- and excited-state spectra is obtained, but only if the solvent (MeCN) is included into calculations and excited ...
Tópico(s): Lanthanide and Transition Metal Complexes
2005 - American Chemical Society | The Journal of Physical Chemistry A
Ana María Blanco‐Rodríguez, Hana Kvapilová, Jan Sýkora, Michael Towrie, Carlo Nervi, Giorgio Volpi, Stanislav Záliš, Antonı́n Vlček,
Excited-state characters and dynamics of [ReCl(CO)3(3-R-1-(2-pyridyl)-imidazo[1,5-α]pyridine)] complexes (abbreviated ReGV-R, R = CH3, Ph, PhBu(t), PhCF3, PhNO2, PhNMe2) were investigated by pico- and nanosecond time-resolved infrared spectroscopy (TRIR) and excited-state DFT and TD-DFT calculations. Near UV excitation populates the lowest singlet state S1 that undergoes picosecond intersystem crossing (ISC) to the lowest triplet T1. Both states are initially formed hot and relax with ∼20 ps lifetime. ...
Tópico(s): Synthesis and Reactivity of Heterocycles
2014 - American Chemical Society | Journal of the American Chemical Society
Ian R. Farrell, Joris van Slageren, Stanislav Záliš, Antonı́n Vlček,
The multiple emission from [W(CO)4(phen)] and [W(CO)4(tmp)] (phen=1,10-phenanthroline, tmp=3,4,7,8-tetramethyl-1,10-phenanthroline) was studied by nanosecond time-resolved emission spectroscopy, measured from a 2-MeTHF glass at 80 K. Two emission bands were observed for each complex. The low-energy emission decays with double-exponential kinetics: τ≅150 and 487 ns for [W(CO)4(phen)]; 612 and 2684 ns for [W(CO)4(tmp)]. The high-energy emission decays much faster, τ≤40 ns. The energies and characters of ...
Tópico(s): Magnetism in coordination complexes
2001 - Elsevier BV | Inorganica Chimica Acta
Mohamed Turki, Chantal Daniel, Stanislav Záliš, Antonı́n Vlček, Joris van Slageren, Derk J. Stufkens,
The UV-visible absorption spectra of [Ru(E)(E')(CO)(2)(iPr-DAB)] (E = E' = SnPh(3) or Cl; E = SnPh(3) or Cl, E' = CH(3); iPr-DAB = N,N'-di-isopropyl-1,4-diaza-1,3-butadiene) are investigated using CASSCF/CASPT2 and TD-DFT calculations on model complexes [Ru(E)(E')(CO)(2)(Me-DAB)] (E = E' = SnH(3) or Cl; E = SnH(3) or Cl, E' = CH(3); Me-DAB = N,N'-dimethyl-1,4-diaza-1,3-butadiene). The calculated transition energies and oscillator strengths allow an unambiguous assignment of the spectra of the nonhalide complexes [Ru(SnPh( ...
Tópico(s): Catalysis and Oxidation Reactions
2001 - American Chemical Society | Journal of the American Chemical Society
Hana Kvapilová, Wesley Sattler, Aaron Sattler, Igor V. Sazanovich, Ian P. Clark, Michael Towrie, Harry B. Gray, Stanislav Záliš, Antonı́n Vlček,
W(CNAryl)6 complexes containing 2,6-diisopropylphenyl isocyanide (CNdipp) are powerful photoreductants with strongly emissive long-lived excited states. These properties are enhanced upon appending another aryl ring, e.g., W(CNdippPh(OMe2))6; CNdippPh(OMe2) = 4-(3,5-dimethoxyphenyl)-2,6-diisopropylphenylisocyanide (Sattler et al. J. Am. Chem. Soc. 2015, 137, 1198-1205). Electronic transitions and low-lying excited states of these complexes were investigated by time-dependent density functional theory ( ...
Tópico(s): Lanthanide and Transition Metal Complexes
2015 - American Chemical Society | Inorganic Chemistry
Liudmila Loghina, Karel Pálka, J. Buzek, Stanislav Šlang, Miroslav Vlček,
Photosensitivity based practical applications of chalcogenide glasses such as high resolution inorganic photoresists require thorough understanding of the relations between the glass structure and the etching kinetics. In this paper we report on the selective wet etching of thermally evaporated As2Se3 thin films carried out using amine based solutions. The relation between photo- and thermo-induced structural changes in thin As2Se3 films and the decrease of the etching rate, increase of the etching ...
Tópico(s): Nonlinear Optical Materials Studies
2015 - Elsevier BV | Journal of Non-Crystalline Solids
Thomas Hofbeck, Yan Choi Lam, Martin Kalbác̆, Stanislav Záliš, Antonı́n Vlček, Hartmut Yersin,
High-resolution fluorescence, phosphorescence, as well as related excitation spectra, and, in particular, the emission decay behavior of solid [Bu4N]4[Pt2(μ-P2O5(BF2)2)4], abbreviated Pt(pop-BF2), have been investigated over a wide temperature range, 1.3–310 K. We focus on the lowest excited states that result from dσ*pσ (5dz2–6pz) excitations, i.e., the singlet state S1 (of 1A2u symmetry in D4h) and the lowest triplet T1, which splits into spin–orbit substates A1u(3A2u) and Eu(3A2u). After optical ...
Tópico(s): Organic Light-Emitting Diodes Research
2016 - American Chemical Society | Inorganic Chemistry
Jaromír Volf, Stanislav Holý, Josef Vlček,
Abstract This paper deals with a tactile carpet, which is based on conductive rubber of Japanese origin. A brief description of results and experiments with this rubber is introduced. Other problems are also analysed: the dimensions of the carpet for static measurement, for monitoring of human locomotion and other technological aspects.
Tópico(s): Sensor Technology and Measurement Systems
1997 - Elsevier BV | Sensors and Actuators A Physical
Harry B. Gray, Stanislav Záliš, Antonı́n Vlček,
Research on d8-d8 complexes is being actively pursued, owing, in part, to newly developed time-resolved optical, IR, and X-ray methods that directly interrogate bonding changes upon excitation. Our review covers work on the ground- and electronic excited states, as well as the oxidized and reduced forms, of these complexes. Recent experimental and theoretical results add a new chapter to the rich history of d8-d8 spectroscopic and chemical behavior.
Tópico(s): Lanthanide and Transition Metal Complexes
2017 - Elsevier BV | Coordination Chemistry Reviews