Effect of the presence of chlorine in bimetallic PtZn/CeO
... the calcined unreduced samples (70.4 eV) could be originated by the interaction between platinum and zinc atoms (see Table 1). In this sense, Rodriguez and Kuhn [27], using CO adsorption, suggested that the formation of Pt-Zn bonds produces a large depletion in the density of Pt 5d states around the ...
... the calcined unreduced samples (70.4 eV) could be originated by the interaction between platinum and zinc atoms (see Table 1). In this sense, Rodriguez and Kuhn [27], using CO adsorption, suggested that the formation of Pt-Zn bonds produces a large depletion in the density of Pt 5d states around the ...
Characterization of Low Energy Charge Transfer Transitions in
... demonstrating that this feature arises from a RuII/tpy MLCT absorption. The energies of the MLCT band I components of the [Ru(tpy)(bpy)X]m+ complexes are proportional to the differences between the potentials for the first oxidation and the first reduction waves of the complexes. Time-dependent density ...
... demonstrating that this feature arises from a RuII/tpy MLCT absorption. The energies of the MLCT band I components of the [Ru(tpy)(bpy)X]m+ complexes are proportional to the differences between the potentials for the first oxidation and the first reduction waves of the complexes. Time-dependent density ...
Phosphorescent Organic Light-Emitting Devices: Working Principle and Iridium Based Emitter Materials
... 2.2. Single and multilayer OLEDs Depending on device architecture, electroluminescent devices can be divided into single layer and multilayer OLEDs. Single layer OLEDs typically consist of a metal cathode with a low work function (e.g. Ca, Al, Ba), an organic emissive layer and a transparent anode [ ...
... 2.2. Single and multilayer OLEDs Depending on device architecture, electroluminescent devices can be divided into single layer and multilayer OLEDs. Single layer OLEDs typically consist of a metal cathode with a low work function (e.g. Ca, Al, Ba), an organic emissive layer and a transparent anode [ ...
Cleavage of dinitrogen to yield a (t-BuPOCOP)molybdenum( ) nitridew Chem. Commun Cite this:
... Na/Hg under dinitrogen molecular nitrogen is cleaved to form [(t-BuPOCOP)Mo(I)(N)]. The origin of the N atom was confirmed using 15N2. Protonation of [(t-BuPOCOP)Mo(I)(N)] results in the formation of a neutral species in which it is proposed that the proton has added across the Mo–P bond. The catal ...
... Na/Hg under dinitrogen molecular nitrogen is cleaved to form [(t-BuPOCOP)Mo(I)(N)]. The origin of the N atom was confirmed using 15N2. Protonation of [(t-BuPOCOP)Mo(I)(N)] results in the formation of a neutral species in which it is proposed that the proton has added across the Mo–P bond. The catal ...
1 - DORAS
... Firstly I have to thank Han. At all times you were supportive, helpful and ready to offer a joke whenever things were getting tough. I a m grateful to have worked with you for the past four years and you were an excellent mentor. Plus, no longer will I think of the Dutch as just those people w h o a ...
... Firstly I have to thank Han. At all times you were supportive, helpful and ready to offer a joke whenever things were getting tough. I a m grateful to have worked with you for the past four years and you were an excellent mentor. Plus, no longer will I think of the Dutch as just those people w h o a ...
Robust thallium(III) complexes with inorganic and organic
... redox system is a large part of thallium chemistry. While its 6s2 electrons do display the inert pair effect, this alone does not provide a sufficiently high ionization energy barrier to stabilize Tl(I). The bond energies in Tl(III) halides however, are much weaker than those found in analogous gal ...
... redox system is a large part of thallium chemistry. While its 6s2 electrons do display the inert pair effect, this alone does not provide a sufficiently high ionization energy barrier to stabilize Tl(I). The bond energies in Tl(III) halides however, are much weaker than those found in analogous gal ...
Computational aspects of hydroformylation
... more and more accurately by employing various quantum chemical techniques, especially density functional theory (DFT) methods. In general, the more sophisticated the computational model, the more expensive in terms of computational resources. Therefore, the computational chemist needs to nd the gol ...
... more and more accurately by employing various quantum chemical techniques, especially density functional theory (DFT) methods. In general, the more sophisticated the computational model, the more expensive in terms of computational resources. Therefore, the computational chemist needs to nd the gol ...
214. - Materials and Process Simulation Center
... and d) as combined into sd hybrids (pointing at 90° from each other) and covalently paired with the singly occupied ligand orbital (H, CH,, or C1) to form a covalent bond pair. The presence of phosphines leads to destabilization of the M s orbital, with a concomitant increase in p character and incr ...
... and d) as combined into sd hybrids (pointing at 90° from each other) and covalently paired with the singly occupied ligand orbital (H, CH,, or C1) to form a covalent bond pair. The presence of phosphines leads to destabilization of the M s orbital, with a concomitant increase in p character and incr ...
Chapter 13 EDTA titrations
... There are actually two different pH effects you have to worry about. AS you will see, the binding constants are determined for the EDTA-4 form, because this is the form that binds metals the best. This form only occurs when the pH of the solution is 11 or so. As the pH gets lower, the % of EDTA in t ...
... There are actually two different pH effects you have to worry about. AS you will see, the binding constants are determined for the EDTA-4 form, because this is the form that binds metals the best. This form only occurs when the pH of the solution is 11 or so. As the pH gets lower, the % of EDTA in t ...
Density Functional Theory Study of the Interaction of 2
... The electronic configuration of the palladium Pd(0) is represented by [Kr]4d105s0 [65]. We observe that the latest orbital 5s0 is free of electrons and it can accept two electrons, which can be provided by the free electronic doublet of deprotonated nitrogen atom of 2MBI molecule. This is in order t ...
... The electronic configuration of the palladium Pd(0) is represented by [Kr]4d105s0 [65]. We observe that the latest orbital 5s0 is free of electrons and it can accept two electrons, which can be provided by the free electronic doublet of deprotonated nitrogen atom of 2MBI molecule. This is in order t ...
Ruthenium Half-Sandwich Complexes as Protein Kinase Inhibitors
... on this strategy, we discovered (SRu)-2 and (RRu)-3 which show improved potencies and selectivities for Pim-1 and GSK-3, respectively. For the synthesis of 4, the methyl ester in sandwich compound 58 was hydrolyzed with K2CO3 to the carboxylic acid 6 (89%) and subsequently protected as the 2-(trimet ...
... on this strategy, we discovered (SRu)-2 and (RRu)-3 which show improved potencies and selectivities for Pim-1 and GSK-3, respectively. For the synthesis of 4, the methyl ester in sandwich compound 58 was hydrolyzed with K2CO3 to the carboxylic acid 6 (89%) and subsequently protected as the 2-(trimet ...
Chelating properties of tripeptide-9 citrulline
... with redox-active transition metals such as Cu(II), yielding other ROS products such as the hydroxy radical HO•,4 commonly known as the most oxidative reactant as well as most damaging among all known ROS species,5-6. As depicted in Scheme I, H2O2 can react with transition metal ions to yield ROS vi ...
... with redox-active transition metals such as Cu(II), yielding other ROS products such as the hydroxy radical HO•,4 commonly known as the most oxidative reactant as well as most damaging among all known ROS species,5-6. As depicted in Scheme I, H2O2 can react with transition metal ions to yield ROS vi ...
Pdf - Text of NPTEL IIT Video Lectures
... Now, you will notice that in the complexes the Werner’s coordination compounds that we have encountered you have a variety of oxidation states. You might have a nickel 2 plus, H 2 O 6, you can have a cobalt 2 plus, H 2 O 6. So, it can be a cobalt 2 plus aqua complex or it can be a nickel 2 plus aqua ...
... Now, you will notice that in the complexes the Werner’s coordination compounds that we have encountered you have a variety of oxidation states. You might have a nickel 2 plus, H 2 O 6, you can have a cobalt 2 plus, H 2 O 6. So, it can be a cobalt 2 plus aqua complex or it can be a nickel 2 plus aqua ...
Density functional theory study of AunMn(n=1–8) clusters
... octet spin state is another metastable isomer. The 2d isomer with an apex angle of 119.21 is similar to the ground state structure of Au3 cluster. The lowest energy structure of Au3Mn cluster is the 3a isomer, which is obtained by distorting the geometry starting from D3h to C2V symmetry. The electr ...
... octet spin state is another metastable isomer. The 2d isomer with an apex angle of 119.21 is similar to the ground state structure of Au3 cluster. The lowest energy structure of Au3Mn cluster is the 3a isomer, which is obtained by distorting the geometry starting from D3h to C2V symmetry. The electr ...
Spin crossover
Spin Crossover (SCO), sometimes referred to as spin transition or spin equilibrium behavior, is a phenomenon that occurs in some metal complexes wherein the spin state of the complex changes due to external stimuli such as a variation of temperature, pressure, light irradiation or an influence of a magnetic field.With regard to a ligand field and ligand field theory, the change in spin state is a transition from a low spin (LS) ground state electron configuration to a high spin (HS) ground state electron configuration of the metal’s d atomic orbitals (AOs), or vice versa. The magnitude of the ligand field splitting along with the pairing energy of the complex determines whether it will have a LS or HS electron configuration. A LS state occurs because the ligand field splitting (Δ) is greater than the pairing energy of the complex (which is an unfavorable process).Figure 1 is a simplified illustration of the metal’s d orbital splitting in the presence of an octahedral ligand field. A large splitting between the t2g and eg AOs requires a substantial amount of energy for the electrons to overcome the energy gap (Δ) to comply with Hund’s Rule. Therefore, electrons will fill the lower energy t2g orbitals completely before populating the higher energy eg orbitals. Conversely, a HS state occurs with weaker ligand fields and smaller orbital splitting. In this case the energy required to populate the higher levels is substantially less than the pairing energy and the electrons fill the orbitals according to Hund’s Rule by populating the higher energy orbitals before pairing with electrons in the lower lying orbitals. An example of a metal ion that can exist in either a LS or HS state is Fe3+ in an octahedral ligand field. Depending on the ligands that are coordinated to this complex the Fe3+ can attain a LS or a HS state, as in Figure 1.Spin crossover refers to the transitions between high to low, or low to high, spin states. This phenomenon is commonly observed with some first row transition metal complexes with a d4 through d7 electron configuration in an octahedral ligand geometry. Spin transition curves are a common representation of SCO phenomenon with the most commonly observed types depicted in Figure 2 in which γHS (the high-spin molar fraction) is plotted vs. T. The figure shows a gradual spin transition (left), an abrupt transition with hysteresis (middle) and a two-step transition (right). For a transition to be considered gradual, it typically takes place over a large temperature range, even up to several hundred K, whereas for a transition to be considered abrupt, it should take place within 10 K or less.These curves indicate that a spin transition has occurred in a metal complex as temperature changed. The gradual transition curve is an indication that not all metal centers within the complex are undergoing the transition at the same temperature. The abrupt spin change with hysteresis indicates a strong cooperativity, or “communication”, between neighboring metal complexes. In the latter case, the material is bistable and can exist in the two different spin states with a different range of external stimuli (temperature in this case) for the two phenomena, namely LS → HS and HS → LS. The two-step transition is relatively rare but is observed, for example, with dinuclear SCO complexes for which the spin transition in one metal center renders the transition in the second metal center less favorable.There are several types of spin crossover that can occur in a complex; some of them are light induced excited state spin trapping (LIESST), ligand-driven light induced spin change (LD-LISC), and charge transfer induced spin transition (CTIST).