Antti J. Karttunen's research while affiliated with Aalto University and other places
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Publications (269)
We have used a recently introduced new tolerance factor τ to create a stability map of all possible A-site double perovskite titanates AA'Ti2O6 and niobates AA'Nb2O6. The predictive power of τ is relatively good based on comparisons with available experimental data for A-site double perovskites. We carried out quantum chemical calculations on two h...
Binary zinc(II) oxide (ZnO) and copper(II) oxide (CuO) are used in a number of applications, including optoelectronic and semiconductor applications. However, no crystal structures have been reported for ternary Cu-Zn-O oxides. In that context, we investigated the structural characteristics and thermodynamics of CuxZnyOz ternary oxides to map their...
The herein-reported oxyfluoridometallate salts were synthesized and structurally characterized during the studies of the Lewis acidity of MOF4 (M = Mo, W) with various fluoride ion donors (RbF, CsF, TlF, AgF, SrF2, BaF2, PbF2) in different solvents (aqHF 48%, aHF, BrF3, ClF3). Phase-pure MoOF4 was either synthesized by hydrolysis of MoF6 with SiO2...
The reaction of Cs[BrF6 ] with BrF5 gave the compound Cs[Br3 F16 ] with the unprecedented propeller-shaped, C3 -symmetric [(μ3 -F)(BrF5 )3 ]- anion. All other currently known fluoridobromates(V) contain only octahedral [BrF6 ]- anions, which, unlike the related [IF6 ]- anions, never exhibited stereochemical activity of the lone pair on the Br atoms...
UO 2 F 2 abstracts F ⁻ anions from TlF in liquid ammonia solution and the compound [Tl 2 (NH 3 ) 6 ][{UO 2 F 2 (NH 3 )} 2 (μ‐F) 2 ] is formed. The compound has been characterized by single crystal X‐ray diffraction, Raman spectroscopy and quantum‐chemical calculations for the solid state. Quantum‐chemical investigation of the [{UO 2 F 2 (NH 3 )} 2...
Crystalline diphosphonium iodides [MeR 2 P‐spacer‐R 2 Me]I with phenylene ( 1 , 2 ), naphthalene ( 3 , 4 ), biphenyl ( 5 ) and anthracene ( 6 ) as aromatic spacers, are photoemissive under ambient conditions. The emission colors ( λ em values from 550 to 880 nm) and intensities (Φ em reaching 0.75) are defined by the composition and substitution ge...
![Figure 3. A) UV/Vis absorption spectra of salts 1-6 and 1[OTf ]. B)...](profile/Omar-Alsaedy/publication/371042637/figure/fig2/AS:11431281193022892@1695813507900/A-UV-Vis-absorption-spectra-of-salts-1-6-and-1OTf-B-normalized-emission-spectra-of_Q320.jpg)
Crystalline diphosphonium iodides [MeR2P-spacer-R2Me]I with phenylene (1, 2), naphthalene (3, 4), biphenyl (5) and anthracene (6) as aromatic spacers, are photoemissive under ambient conditions. The emission colors (λem values from 550 to 880 nm) and intensities (Φem reaching 0.75) are defined by the composition and substitution geometry of the cen...
The half Heusler TiNiSn compound is a model system for understanding the relationship among structural, electronic, microstructural and thermoelectric properties. However, the role of defects that deviate from the ideal crystal structure is far from being fully described.
In this work, TiNi 1+x Sn alloys (x = 0, 0.03, 0.06, 0.12) were synthesized b...
C 60 Donor Dyaden, in denen der Kohlenstoffkäfig kovalent an eine Elektronen‐Donoreinheit gebunden vorliegt, werden als ein mögliches Elektronentransfersystem diskutiert, und es wurde gezeigt, dass kugelförmige [Ge 9 ]‐Clusteranionen bezüglich ihrer elektronischen Struktur eng mit den Fullerenen verwandt sind. Die optischen Eigenschaften dieser Clu...
C60 donor dyads in which the carbon cage is covalently linked to an electron-donating unit have been discussed as one possibility for an electron-transfer system, and it has been shown that spherical [Ge9] cluster anions show a close relation to fullerenes with respect to their electronic structure. However, the optical properties of these clusters...
All‐solid‐state batteries are promising candidates for safe energy‐storage systems due to non‐flammable solid electrolytes and the possibility to use metallic lithium as an anode. Thus, there is a challenge to design new solid electrolytes and to understand the principles of ion conduction on an atomic scale. We report on a new concept for compound...
All‐solid‐state batteries are promising candidates for safe energy‐storage systems due to non‐flammable solid electrolytes and the possibility to use metallic lithium as an anode. Thus, there is a challenge to design new solid electrolytes and to understand the principles of ion conduction on an atomic scale. We report on a new concept for compound...
Quantum chemical methods were used to study the molecular structure and anharmonic IR spectra of the experimentally known closed‐shell molecular hexafluorides MF6 (M = S, Se, Te, Xe, Mo, W, U). First, the molecular structures and harmonic frequencies were investigated using Density Functional Theory (DFT) with all‐electron basis sets and explicitly...
The use of biocomposites is increasing due to their recyclability, biodegradability, and decreased CO2 emission levels compared to pure polyolefin plastics. Furthermore, suitably engineered biocomposites can provide, for example, superior mechanical properties for various applications. However, the correlations between the atomic-level structure an...
The phosphonium-decorated phenanthro-imidazolyl pyridine ligand, LP+Br, readily reacts with zinc(II) and cadmium(II) bromides to give inorganic-organic zero-dimensional compounds [LP+ZnBr2]2[ZnBr4] (1) and [(LP+)2Cd2Br4][CdBr4] (2), respectively, upon crystallization. These salts are moderately fluorescent in the solid state under ambient condition...
Mixed Zintl‐type anionic clusters of silicon and germanium comprise an important class of potential materials in electronic applications. Herein, we present quantum chemical investigations to describe the mixing behavior of Si and Ge within [Si9– x Ge x ]4– (x = 0, 1, 2) Zintl anions that can be considered as precursors for novel Si−Ge materials. T...
We have used quantum chemical methods to study the structural principles and energetics of A-site ordered AA'B2O6 double perovskites. 33 combinations of A-site ordering and Glazer tilting have been systematically studied for the ferroelectric CaMnTi2O6 model system. The used approach was able to predict the correct combination of A-site ordering an...
Cellulose-reinforced polypropylene bionanocomposites can show improved elastic properties over their pure polypropylene counterparts. We have used equilibrium and non-equilibrium molecular dynamics (MD) simulations to study the elastic properties of polypropylene bionanocomposite systems composed of cellulose nanofibrils (CNF), polypropylene (PP) m...
The phonon properties and thermodynamics of four crystalline cellulose allomorphs, Iα, Iβ, II, and III1, have been investigated using dispersion-corrected density functional theory (DFT). In line with experimental findings, the free energy differences between the studied cellulose allomorphs are small, less than 1 kJ/mol per atom. The calculated sp...
We demonstrate a p-type to n-type conductivity transition for thermoelectric CoSbS achieved by precisely controlling the sulfur vapor pressure during the sample synthesis. The p–n transition is experimentally confirmed by both the Seebeck coefficient and the Hall effect measurements. From the crystal structure refinements, the increase in the sulfu...
BrF 5 can be prepared by the reaction of BrF 3 with fluorine under UV light in the region of 300 to 400 nm at room temperature. It was analyzed by UV‐Vis, NMR, IR and Raman spectroscopy. Its crystal structure was redetermined by X‐ray diffraction and the space group corrected to Pnma . Quantum chemical calculations were performed for the band assig...
Thermal expansion, lattice dynamics, heat capacity, compressibility, and pressure stability of the intermetallic clathrate Na24Si136 have been investigated by a combination of first-principles calculations and experimentation. Direct comparison of the properties of Na24Si136 with those of the low-density elemental modification Si136 provide insight...
The four compounds A3MO4H (A = Rb, Cs; M = Mo, W) are introduced as the first members of the new material class of the transition oxometalate hydrides. The compounds are accessible via a thermal synthesis route with carefully controlled conditions. Their crystal structures were solved by neutron diffraction of the deuterated analogues. Rb3MoO4D, Cs...
The reaction of the uranium(IV) halides UCl4, UBr4, or UI4 with ethyl acetate (EtOAc) leads to the formation of the complexes [UX3(EtOAc)4][UX5(EtOAc)] (X = Cl, Br) or [UI4(EtOAc)3]. Thus, both UCl4 and UBr4 show self-ionization in ethyl acetate to a distorted pentagonal bipyramidal [UX3(EtOAc)4]+ cation and a distorted octahedral [UX5(EtOAc)]- ani...
A route to salts of the [ClOF 2 ] + cation is described that does not require the parent fluoride ClOF 3 as a starting material. These can be obtained when either metals such as Cr, Rh, Pd and Au, halides such as PtCl 2 , SnF 2 and PbF 4 , or oxides such as B 2 O 3 , OsO 4 , GeO 2 , SnO and Sb 2 O 4 are reacted with ClF 3 and additional O 2 , where...
After decades of waiting, computational chemistry for the masses is finally here. Our brief review on free and open source software (FOSS) packages points out the existence of software offering a wide range of functionality, all the way from approximate semiempirical calculations with tight‐binding density functional theory to sophisticated ab init...
Long in the making, computational chemistry for the masses [J. Chem. Educ. 1996, 73, 104] is finally here. Our brief review on free and open source software (FOSS) packages points out the existence of software offering a wide range of functionality, all the way from approximate semiempirical calculations with tight-binding density functional theory...
In the emerging field of intramolecular charge transfer induced counterion migration, we report the new insights into photophysical features of luminescent donor‐acceptor phosphonium dyes (D–π–) n A + [X – ] (π = –(C 6 H 4 ) x –). The unique connectivity of the phosphorus atom affords multipolar molecules with variable number of arms and the electr...
![Figure 2. A) Normalized emission spectra of 2 n [Br] (filled graph...](profile/Nasrulla-Khan/publication/358529352/figure/fig2/AS:1128466804154370@1646058860591/A-Normalized-emission-spectra-of-2-n-Br-filled-graph-corresponds-to-2-1-Br-10a_Q320.jpg)
![Figure 4. A) Normalized emission spectra of 3 n [X] (n = 1, 2; A À = Br...](profile/Nasrulla-Khan/publication/358529352/figure/fig4/AS:1128466804158467@1646058860651/A-Normalized-emission-spectra-of-3-n-X-n-1-2-A-A-Br-A-OTf-A-B-C_Q320.jpg)
![Figure 5. A) Comparison of normalized emission spectra of 2 1 [OTf ], 3...](profile/Nasrulla-Khan/publication/358529352/figure/fig5/AS:1128466804162562@1646058860683/A-Comparison-of-normalized-emission-spectra-of-2-1-OTf-3-1-OTf-and-2-1-3-1-OTf_Q320.jpg)
![Figure 6. A) Normalized emission spectra of 2 1 Me[OTf ], 2 3 Me[OTf ]...](profile/Nasrulla-Khan/publication/358529352/figure/fig6/AS:1128466804154371@1646058860718/A-Normalized-emission-spectra-of-2-1-MeOTf-2-3-MeOTf-and-3-3-MeOTf-filled_Q320.jpg)
In the emerging field of intramolecular charge transfer induced counterion migration, we report the new insights into photophysical features of luminescent donor‐acceptor phosphonium dyes (D–π–) n A + [X – ] (π = –(C 6 H 4 ) x –). The unique connectivity of the phosphorus atom affords multipolar molecules with variable number of arms and the electr...
A systematic hybrid density functional theory study on the electronic and vibrational properties of Mx CoO2 compounds with M = Li, Na and x=0,0.5,1 is reported. The used DFT‐PBE0 method describes the structural parameters of the studied compounds well in comparison to experimental data. All studied magnetic species are treated as ferromagnets and t...
d-metal oxides play a crucial role in numerous technological applications and show a great variety of magnetic properties. We have systematically investigated the structural properties, magnetic ground states, and fundamental electronic properties of 100 binary d-metal oxides using hybrid density functional methods and localized basis sets composed...
Numerous studies on silicon allotropes with three-dimensional networks or as materials of lower dimensionality have been carried out in the past. Herein, allotropes of silicon, which are based on structures of experimentally accessible [Si9]4− clusters known as stable anionic molecular species in neat solids and in solution, are predicted. Hypothet...
Nitrogen-doped carbon nanotubes (N-CNTs) show promise in several applications related to catalysis and electrochemistry. In particular, N-CNTs with a single nitrogen dopant in the unit cell have been extensively studied computationally, but the structure-property correlations between the relative positions of several nitrogen dopants and the electr...
Single crystal X-ray diffraction shows the hydrogen bond within the [F−H−F]− anion of Sr[HF2]2 to be symmetric with H−F bond lengths of 1.143(5) Å and an intramolecular F···F distance of 2.2826(18) Å. The [HF2]− anion adopts crystallographic C2-symmetry, however, it is essentially linear with a F−H−F angle of 174(4)°. Solid-state quantum chemical c...
Germanium (Ge) plays a crucial role in setting up important functionalities for silicon-compatible photonics. Diamond cubic germanium is an extensively studied semiconductor, although its other exotic forms, like BC8, ST8, ST12 phases, may possess distinct electronic properties. We have fabricated stable ST12-Ge nanowires via a self-seeded bottom-u...
Virtual reality provides a powerful way to visualize the three-dimensional, atomic-level structures of molecules and materials. We present new virtual reality software for molecular modeling and for testing the use of virtual reality in organic chemistry education. The open-source software, named VRChem, was developed primarily for building, visual...
Long in the making, computational chemistry for the masses [J. Chem. Educ. 1996, 73, 104] is finally here. Our brief review on various free and open source software (FOSS) quantum chemistry packages points out the existence of software offering a wide range of functionality, all the way from approximate semiempirical calculations with tight-binding...
Long in the making, computational chemistry for the masses [J. Chem. Educ. 1996, 73, 104] is finally here. Our brief review on various free and open source software (FOSS) quantum chemistry packages points out the existence of software offering a wide range of functionality, all the way from approximate semiempirical calculations with tight-binding...
The cover picture shows sketches of the two novel structures emphasizing two of the manifold possibilities of tetrahedral building blocks. Na10AlTaP6 and Na3GaP2 comprise discrete edge‐sharing [(Al/Ta)P4] and linear chains of edge‐sharing 1∞[GaP4/2] tetrahedra, respectively. The overlap of the experimental and calculated Raman spectrum show for the...
We synthesized 16 novel red‐emitting Mn(IV)‐substituted phosphors of the compositions MgGeF 6 :Mn, MgPbF 6 :Mn, Ca M F 6 :Mn ( M = Ge, Sn, Pb, Zr, Hf), SrSnF 6 :Mn, “SrTiF 6 :Mn”, BaPbF 6 :Mn, Zn M F 6 :Mn ( M = Sn, Pb, Zr, Hf), and Cd M F 6 :Mn ( M = Pb, Hf) using a dry‐chemical fluorination process completely avoiding hydrofluoric acid. In compar...
We obtained single crystals of the binary mixed-valent fluorides Mn2F5 and Mn3F8 using a high-pressure/high-temperature approach. Mn2F5 crystallizes isotypic to CaCrF5 in the monoclinic space group C2/c (No. 15), with a = 8.7078(8) Å, b = 6.1473(6) Å, c = 7.7817(7) Å, β = 117.41(1)°, V = 369.80(6) ų, Z = 4, and mC28 at T = 173 K. Mn3F8 crystallize...
Long in the making, computational chemistry for the masses [J. Chem. Educ. 1996, 73, 104] is finally here. We point out the existence of a variety of free and open source software (FOSS) packages for computational chemistry that offer a wide range of functionality all the way from approximate semiempirical calculations with tight-binding density fu...
Long in the making, computational chemistry for the masses [J. Chem. Educ. 1996, 73, 104] is finally here. We point out the existence of a variety of free and open source software (FOSS) packages for computational chemistry that offer a wide range of functionality all the way from approximate semiempirical calculations with tight-binding density fu...
Reawakening of a forgotten compound class: A researcher who has “rediscovered” the selenocyanates as an interesting compound class holds the starting materials of the principal chemical reaction (A = Li–Cs) in their hands. Against a background of a calculated precession image recorded after successful syntheses and characterization, she contemplate...
![Figure 1. The crystal structure of Li[SeCN] (Na[SeCN] crystallizes...](publication/353299625/figure/fig1/AS:1093137544028162@1637635708997/The-crystal-structure-of-LiSeCN-NaSeCN-crystallizes-isotypically-a-Coordination_Q320.jpg)
![Figure 2. The crystal structure of K[SeCN]. a) Coordination around...](publication/353299625/figure/fig2/AS:1093137548226560@1637635709031/The-crystal-structure-of-KSeCN-a-Coordination-around-potassium-in-the-form-of-a_Q320.jpg)
![Figure 3. Crystal structure of Rb[SeCN] (Cs[SeCN] crystallizes...](publication/353299625/figure/fig3/AS:1093137548226561@1637635709060/Crystal-structure-of-RbSeCN-CsSeCN-crystallizes-isotypically-a-Coordination_Q320.jpg)
![Comparison and assignment of IR-active bands for A[SeCN] with A = LiÀ...](publication/353299625/figure/tbl1/AS:1093137548218369@1637635709090/Comparison-and-assignment-of-IR-active-bands-for-ASeCN-with-A-LiA-Cs-All-values_Q320.jpg)
![Comparison and assignment of Raman-active bands for A[SeCN] with A =...](publication/353299625/figure/tbl2/AS:1093137548218370@1637635709102/Comparison-and-assignment-of-Raman-active-bands-for-ASeCN-with-A-LiA-Cs-All-values_Q320.jpg)
The full series of quasibinary alkali metal selenocyanates was synthesized either by oxidation of the respective cyanides ( A = Li–Rb) or by metathesis ( A = Cs). For Li[SeCN] only ball‐milling and subsequent annealing led to the isolation of the quasibinary selenocyanate. Their structures were refined from single‐crystal and powder X‐ray data. The...
Recently, ternary lithium phosphides have been studied intensively owing to their high lithium ion conductivities. Much less is known about the corresponding sodium-containing compounds, and during investigations aiming for sodium phosphidotrielates, two new compounds have been obtained. The sodium phosphidoaluminumtantalate Na 10 AlTaP 6 , at firs...
Reactions of Th X 4 ( X = Cl, Br, I) with liquid NH3 at room temperature lead to the formation of decaammine thorium(IV) halide ammoniates. Their different compositions [Th(NH 3 ) 10 ] X 4 · n NH 3 were established by single crystal X‐ray diffraction. While for the chloride the formation of a tetraammoniate is observed, the reaction of the bromide...
![Vibrations in cm −1 in hypothetical elongated and compressed [MnF6] 3−...](publication/350741738/figure/tbl2/AS:1010483314294785@1617929404759/Vibrations-in-cm-1-in-hypothetical-elongated-and-compressed-MnF6-3-and-related-anions_Q320.jpg)
As a consequence of the static Jahn‐Teller effect of the 5 E ground state of Mn(III) in cubic structures with octahedral parent geometries, their octahedral coordination spheres become distorted. In the case of six fluorido ligands, [MnF 6 ] 3− anions with two longer and four shorter Mn−F bonds comprising elongated octahedra are usually observed. H...
The prospect of introducing tunable electric conductivity in metal-organic coordination polymers is of high interest for nanoelectronic applications. As the electronic properties of these materials are strongly dependent on their microstructure, the assembly of coordination polymers into thin films with well-controlled growth direction and thicknes...
Mittels exakter Reaktionskontrolle konnte ein neuartiges Sulfathydrid – der erste Vertreter einer neuen Materialklasse – hergestellt werden. Eine Reihe an verschiedenen Methoden, wie Neutronen‐ und Röntgenbeugung, Festkörper‐NMR, Schwingungsspektroskope und Dichtefunktionalberechnungen, wird angewendet.
Abstract
Die ersten Vertreter einer neuen Kl...
The first representative of a novel class of mixed‐anionic compounds, the sulphate hydride Na 3 SO 4 H and the corresponding deuteride Na 3 SO 4 D were obtained from the solid‐state reaction of NaH or NaD with dry Na 2 SO 4 . An exact reaction control is required, since too harsh conditions lead to the reduction of sulphate to sulfide. A combined X...
We present a digital laboratory safety training platform called AALTOLAB which we have developed to address the need for more flexible and engaging ways to teach laboratory safety for chemical engineers. AALTOLAB consists of an interactive, web-based 360° virtual laboratory, integrated with a Moodle-based digital exam with automatic assessment. The...
![Figure 1. Section of the crystal structure of ClF 2 [IrF 6 ] showing...](publication/347795370/figure/fig1/AS:1024700142612481@1621318960248/Section-of-the-crystal-structure-of-ClF-2-IrF-6-showing-the-coordination-spheres-of_Q320.jpg)
![Figure 3. Section of the crystal structure of ClF 2 [SbF 6 ] showing...](publication/347795370/figure/fig2/AS:1024700142604288@1621318960293/Section-of-the-crystal-structure-of-ClF-2-SbF-6-showing-the-coordination-spheres-of_Q320.jpg)
![Figure 4. Crystal structure of ClF 2 [SbF 6 ]. Close contacts of F...](publication/347795370/figure/fig3/AS:1024700142583810@1621318960334/Crystal-structure-of-ClF-2-SbF-6-Close-contacts-of-F-atoms-to-neighboring-Cl-atoms_Q320.jpg)
![Figure 6. Left: section of the crystal structure of ClF 2 [NbF 6 ]. The...](publication/347795370/figure/fig4/AS:1024700142592000@1621318960389/Left-section-of-the-crystal-structure-of-ClF-2-NbF-6-The-red-lines-indicate-the_Q320.jpg)
![Figure 7. Section of the crystal structure of ClF 2 [OsF 6 ] showing...](publication/347795370/figure/fig5/AS:1024700142596109@1621318960472/Section-of-the-crystal-structure-of-ClF-2-OsF-6-showing-the-coordination-spheres-of_Q320.jpg)
Difluorochloronium(III) compounds were synthesized from the reaction of metal powders (Ru, Os, Ir, Au), metal fluorides (NbF5, SbF3, BiF5) or a metal chloride (TaCl5) with excess liquid chlorine trifluoride. The compounds ClF2[AuF4], ClF2[MF6] (M = Nb, Ta, Ru, Os, Ir, Sb, Bi) and ClF2[Ta2F11] were obtained in crystalline form and their crystal stru...
![Figure 4. Sections of the crystal structure of [ClO 2 ][AsF 6 ]....](publication/347845249/figure/fig2/AS:1024578025443328@1621289845656/Sections-of-the-crystal-structure-of-ClO-2-AsF-6-Coordination-polyhedra-of-Cl-atoms_Q320.jpg)
![Figure 6. Crystal structure of [ClO 2 ][IrF 6 ] projected along the c...](publication/347845249/figure/fig4/AS:1024578025447428@1621289845709/Crystal-structure-of-ClO-2-IrF-6-projected-along-the-c-top-or-b-bottom-axis_Q320.jpg)
Compounds containing the dioxychloronium cation, [ClO2]+, were obtained from reactions of ClF3 with various oxides such as TiO2, MoO3, Re2O7, SnO, P2O5, As2O5, and Nb metal, as the latter contained oxide as an impurity. Partial hydrolysis of [ClF2][IrF6] led to the formation of [ClO2][IrF6]. The crystal structures of the compounds were determined b...
Artificial neural networks have revolutionized the field of artificial intelligence with human-like performance in fields such as computer vision and speech recognition. As the tasks for AI are increasingly demanding, significant gains in terms of speed and power consumption could be achieved by moving from software-based AI-systems to neuromorphic...
![Figure 1. The [Br 3 F 10 ] -anion of the compound Ba[Br 3 F 10 ] 2 ·BrF...](publication/347530556/figure/fig2/AS:1024999695581184@1621390379444/The-Br-3-F-10-anion-of-the-compound-BaBr-3-F-10-2-BrF-3-Displacement-ellipsoids_Q320.jpg)
![Figure 2. The crystal structure of Ba[Br 3 F 10 ] 2 ·BrF 3 . Ba atoms...](publication/347530556/figure/fig3/AS:1024999695605760@1621390379494/The-crystal-structure-of-BaBr-3-F-10-2-BrF-3-Ba-atoms-are-shown-in-grey-with_Q320.jpg)
![Figure 3. (a) One of the [Br 4 F 13 ] -anions in the crystal structure...](publication/347530556/figure/fig4/AS:1024999695601670@1621390379792/a-One-of-the-Br-4-F-13-anions-in-the-crystal-structure-of-Ba-2-Br-3-F-10-2-Br-4_Q320.jpg)
![Figure 4. Left: the [Br 4 F 13 ] -anion which could be only refined...](publication/347530556/figure/fig5/AS:1024999695585290@1621390379842/Left-the-Br-4-F-13-anion-which-could-be-only-refined-with-disordered-fluorine-atoms_Q320.jpg)
![Figure 5. Crystal structure of Ba 2 [Br 3 F 10 ] 2 [Br 4 F 13 ] 2 . The...](publication/347530556/figure/fig6/AS:1024999695589376@1621390379899/Crystal-structure-of-Ba-2-Br-3-F-10-2-Br-4-F-13-2-The-Br-3-F-10-anions-are_Q320.jpg)
Two isomeric tridecafluoridotetrabromate(III) anions, [Br4F13]–, both previously predicted by quantum‐chemical calculations, have serendipitously been obtained from the reaction of BrF3 with BaF2. Single crystals of Ba2[Br3F10]2[Br4F13]2 were selected from the reaction mixture at approximately 10 °C. The crystal structure contains two novel, isomer...
![Figure 3 the HOMO and LUMO of 2 a are located at the [Ge 9 ] cluster,...](publication/346226767/figure/fig2/AS:1022084297789443@1620695294151/the-HOMO-and-LUMO-of-2-a-are-located-at-the-Ge-9-cluster-and-it-is-not-until-LUMO-4_Q320.jpg)
Upon reaction of silylated [Ge9] clusters with 1,3,2‐diazaborolidines boranyl‐functionalization is achieved. The presented experiments aim for the generation of frustrated Lewis acid–base pairs as predicted from quantum‐chemical calculations.
Abstract
The unique three‐dimensional structure of spherical, homoatomic nine‐atom germanium clusters open...
![Scheme 1. Different Lewis basic sites at [Ge9] occurs in reported A [5,...](publication/346219487/figure/fig1/AS:961663385751552@1606289826289/Scheme-1-Different-Lewis-basic-sites-at-Ge9-occurs-in-reported-A-5-10-20-and_Q320.jpg)
![Scheme 2. a) Overview on the reactivity of K2[Ge9{Si(TMS)3}2] towards...](publication/346219487/figure/fig2/AS:961663385751553@1606289826342/Scheme-2-a-Overview-on-the-reactivity-of-K2Ge9SiTMS32-towards-DAB-RCl-R-Me-i_Q320.jpg)
The unique three‐dimensional structure of spherical, homoatomic nine‐atom germanium clusters opens various possibilities for the spatial arrangement of functional groups. Ligands comprising lone pairs have recently been introduced in the cluster sphere, and we now report the addition of a boranyl group to the cluster featuring a Ge‐B exo ‐cluster b...
The aqueous chemistry of uranium is dominated by the linear uranyl cation [UO2]2+, yet the isoelectronic nitrogen-based analogue of this ubiquitous cation, molecular [UN2], has so far only been observed in an argon matrix. Here, we present three different complexes of [UN2] obtained by the reaction of the uranium pentahalides UCl5 or UBr5 with anhy...
A photochemical route to salts consisting of difluorooxychloronium(V) cations, [ClOF2]+, and hexafluorido(non)metallate(V) anions, [MF6]- (M = V, Nb, Ta, Ru, Os, Ir, P, Sb) is presented. As starting materials, either metals, oxygen and ClF3 or oxides and ClF3 are used. The prepared compounds were characterized by single-crystal X-ray diffraction an...
Half-metallic ferromagnets show 100% spin-polarization at the Fermi level and are ideal candidates for spintronic applications. Despite the extensive research in the field, very few materials have been discovered so far. Here we present results of electronic band structure calculations based on density functional theory and extensive physical-prope...
New anion combination: Borate hydride Sr5(BO3)3H and deuteride Sr5(11BO3)3D were prepared and studied using a number of characterization methods, including 1H solid‐state MAS NMR and vibrational spectroscopy together with quantum chemical calculations as well as X‐ray and neutron powder diffraction. Doped with Eu2+, broad‐band orange‐red emission u...
Half-metallic ferromagnets show 100% spin-polarization at the Fermi level and are ideal candidates for spintronic applications. Despite the extensive research in the field, very few materials have been discovered so far. Here we present results of electronic band structure calculations based on density functional theory and extensive physical-prope...
Reaction of CsF with ClF3 leads to Cs[Cl3F10]. It contains a molecular, propeller‐shaped [Cl3F10]− anion with a central µ3‐F atom and three T‐shaped ClF3 molecules coordinated to it. This anion represents the first example of a heteropolyhalide anion of higher ClF3 content than [ClF4]− and is the first Cl‐containing interhalogen species with a µ‐br...
We have studied the lattice dynamics and lattice thermal conductivity of NaCoO 2 intercalation material with first-principles hybrid density functional methods. The lattice thermal conductivity has been obtained using linearized Boltzmann transport theory and the contributions to the lattice thermal conductivity have been analyzed in detail. The re...
