Search results for "Latin."
showing 10 items of 3698 documents
Self-Consistent Charge Density-Functional Tight-Binding Parametrization for Pt–Ru Alloys
2017
We present a self-consistent charge density-functional tight-binding (SCC-DFTB) parametrization for PtRu alloys, which is developed by employing a training set of alloy cluster energies and forces obtained from Kohn-Sham density-functional theory (DFT) calculations. Extensive simulations of a testing set of PtRu alloy nanoclusters show that this SCC-DFTB scheme is capable of capturing cluster formation energies with high accuracy relative to DFT calculations. The new SCC-DFTB parametrization is employed within a genetic algorithm to search for global minima of PtRu clusters in the range of 13-81 atoms and the emergence of Ru-core/Pt-shell structures at intermediate alloy compositions, consi…
A Self-Consistent Charge Density-Functional Tight-Binding Parameterization for Pt-Ru Alloys
2017
We present a self-consistent charge density-functional tight-binding (SCC-DFTB) parametrization for PtRu alloys, which is developed by employing a training set of alloy cluster energies and forces obtained from Kohn–Sham density-functional theory (DFT) calculations. Extensive simulations of a testing set of PtRu alloy nanoclusters show that this SCC-DFTB scheme is capable of capturing cluster formation energies with high accuracy relative to DFT calculations. The new SCC-DFTB parametrization is employed within a genetic algorithm to search for global minima of PtRu clusters in the range of 13–81 atoms and the emergence of Ru-core/Pt-shell structures at intermediate alloy compositions, consi…
Self-healing, luminescent metallogelation driven by synergistic metallophilic and fluorine–fluorine interactions
2020
Square planar platinum(ii) complexes are attractive building blocks for multifunctional soft materials due to their unique optoelectronic properties. However, for soft materials derived from synthetically simple discrete metal complexes, achieving a combination of optical properties, thermoresponsiveness and excellent mechanical properties is a major challenge. Here, we report the rapid self-recovery of luminescent metallogels derived from platinum(ii) complexes of perfluoroalkyl and alkyl derivatives of terpyridine ligands. Using single crystal X-ray diffraction studies, we show that the presence of synergistic platinum-platinum (PtMIDLINE HORIZONTAL ELLIPSISPt) metallopolymerization and f…
PtII versus PdII-assisted [2+3] cycloadditions of nitriles and nitrone. Synthesis of nitrile-derived arylamido platinum(II) and Δ4-1,2,4-oxadiazoline…
2019
Abstract The reactions of bis(organonitrile) platinum(II) complexes trans-[PtCl2(N CR)2] (R = C6H4(p-HC O), CH2C6H4(p-CH3)) with pyrroline N-oxide −O+N CHCH2CH2CMe2 afford arylamido platinum(II) complexes trans-[PtCl2{(O CR)N CCH2CH2CMe2NH}2] (R = C6H4(p-HC O) (1), CH2C6H4(p-CH3) (2)). The spectral data of 1 and 2 show that the oxadiazoline rings in both cases have opened by a spontaneous N O bond cleavage to form (Z)-p-formyl-N-(5,5-dimethylpyrrolidin-2-ylidene)benzamide or (Z)-N-(5,5-dimethylpyrrolidin-2-ylidene)-2-p-tolylacetamide ligands, respectively, where the N-atoms of the benzamide or acetamide moieties coordinate to platinum(II) metal centre in trans positions. However, the reacti…
Bis(hydroxyammonium) hexachloridoplatinate(IV)–18-crown-6 (1/2)
2014
In the title complex, (NH3OH)2[PtCl6]·2C12H24O6, the PtIV atom is coordinated by six chloride anions in a slightly distorted octahedral geometry. The Pt—Cl bond lengths are comparable to those reported for other hexachloridoplatinate(IV) species. The hydroxyammonium groups act as linkers between the [PtCl6]2− anion and the crown ether molecules. The anion is linked to two hydroxyammonium cations via O—H...Cl hydrogen bonds and each hydroxyammonium moiety is linked to a crown ether molecule by hydrogen bonds between ammonium H atoms and 18-crown-6 O atoms. The crown ether molecules have the classic crown shape in which all O atoms are located in the inner part of the crown ether ring and all…
Non-conventional synthesis and photophysical studies of platinum(ii) complexes with methylene bridged 2,2′-dipyridylamine derivatives
2019
Methylene bridged 2,2′-dipyridylamine (dpa) derivatives and their metal complexes possess outstanding properties due to their inherent structural flexibility. Synthesis of such complexes typically involves derivatization of dpa followed by coordination on metals, and may not always be very efficient. In this work, an alternative synthetic approach, involving the derivatization step after – rather than prior to – coordination of dpa on metal center, is proposed and applied to synthesis of a number of platinum(II) complexes with substituted benzyldi(2-pyridyl)amines. Comparison with the more conventional synthetic route reveals greater efficiency and versatility of the proposed approach. The …
Fission of 180,182,183Hg* and 178Pt* nuclei at intermediate excitation energies
2022
Purpose: The study of asymmetric and symmetric fission of 180,182,183Hg and 178Pt nuclei as a function of their excitation energy and isospin. Methods: Mass-energy distributions of fission fragments of 180Hg, 178Pt (two protons less than 180Hg), and 182Hg (two neutrons more than 180Hg) formed in the 36Ar+144Sm,142Nd, and 40Ca+142Nd reactions were measured at energies near and above the Coulomb barrier. Fission of 183Hg obtained in the reaction of 40Ca with 143Nd was also investigated to see if one extra neutron could lead to dramatic changes in the fission process due to the shape-staggering effect in radii, known in 183Hg. The measurements were performed with the double-arm time-of-flight …
The role of polaronic states in the enhancement of CO oxidation by single-atom Pt/CeO2
2023
Single Atom Catalysts (SACs) have shown that the miniaturization of the active site implies new phenomena like dynamic charge transfer between isolated metal atoms and the oxide. To obtain direct proof of this character is challenging, as many experimental techniques provide averaged properties or have limitations with poorly conductive materials, leaving kinetic measurements from catalytic testing as the only reliable reference. Here we present an integrated Density Functional Theory-Microkinetic model including ground and metastable states to address the reactivity of Pt1/CeO2 for CO oxidation. Our results agree with experimentally available kinetic data in the literature and show that CO…
New collective structures in 179Au and their implications for the triaxial deformation of the 178Pt core
2022
The extremely neutron-deficient isotope 179Au has been studied by a combination of in-beam γ-ray and isomeric-decay spectroscopy. For in-beam spectroscopy, the recoil-isomer tagging technique was employed, using the known 3/2−, T1/2=328 ns isomer. A new rotational band, associated with the unfavored signature band of the 1h9/2⊕2f7/2 proton-intruder configuration, was revealed. A previously unknown, high-spin isomeric state with an excitation energy of 1743(17) keV and T1/2=2.16(8)µs was discovered. Five decay paths were identified, some of them feeding previously unknown non-yrast excited states, associated with the 1i13/2 proton-intruder configuration. Calculations based on the particle-pl…
Formiaattimolekyylin dissosiaation määritys platina- ja rhodiumpinnoilla laskennallisesti
2017
Tutkielmassa käydään lyhyesti läpi laskennallisen kemian historiaa ja kuinka se on muodostanut suuren roolin tutkimuksissa. Lyhyt katsaus katalyysien historiaan tarjoaa lukijalle mahdollisuuden tarkastella kuinka nykypäivän teknologiaan on päästy, ja mistä kaikki alkoivat. Ilman katalyysiä ihmiskunta olisi edelleen hevosten päällä maaseudulla, joten on olennaista tietää millaisilla menetelmillä ja kuinka ihmiskunta on kehittynyt nykypäivän teknologiaan pohjautuvaan yhteiskuntaan. Historiallisen katsauksen ohella tutkielmassa perehdytään heterogeeniseen katalyysireaktioon, joista vesikaasun siirtoreaktio (WGS) on tarkastelun kohteena. WGS-reaktiota sovelletaan hyvin laajasti teollisissa pros…