Jan Rosdahl's research while affiliated with KTH Royal Institute of Technology and other places

Publications (17)

Article
The organization of dye molecules in the dye layer adsorbed on the semiconductor substrate in dye-sensitized solar cell has been studied using a combination of theoretical methods and experimental techniques. The model system is based on the simple D--A dye L0, which has been chemically modified to replace the acceptor group -CN by -Br (L0Br) in o...
Article
Solubility is a frequently recurring issue within pharmaceutical industry, and new methods to proactively resolve this are of fundamental importance. Here, a novel methodology is reported for intrinsic solubility improvement, using in silico prediction of crystal structures, by perturbing key interactions in the crystalline solid state. The methodo...
Article
Simple and rational: The intrinsic solubility of a compound can be systematically improved by perturbing key interactions in its crystal structure. By carefully choosing the perturbation, the end result will be a molecule similar to the original one, but with significantly higher solubility. This methodology is demonstrated on a subset of benzodiaz...
Article
The effect of Sb3+ and Sn2+ during the heat treatment of copper ruby alkali silicate glasses is investigated. The reducing power of SnO and Sb2O3 with respect to Cu is investigated and it is concluded that SnO has the strongest reducing capability. When Cu2O and SnO concentrations are low, minor additions Of Sb2O3 have an observable impact on colou...
Article
The development of the red colour in copper ruby alkali silicate glasses has been studied by means of ultraviolet/visible spectroscopy, TEM and EXAFS. The results show that in both red and slightly overstruck, brownish glasses the colour is due to clusters of metallic copper. Before striking non-coloured glasses contain mainly cuprous ions, Cu+. Ti...
Article
The nonastannide clusters have been investigated usingEXAFS, NMR and Raman spectroscopy as well as quantum chemical calculations explicitly considering a model cationic field and solid-state statistics. NMR spectroscopic andEXAFS results are basically identical to those previously published and consistent with a fluctional model of the cluster. The...
Article
The structure of the solvated mercury(I) ion in solvents such as water, methanol, dimethylsulfoxide, N,N′-dimethylpropyleneurea, acetonitrile and pyridine solution has been studied by means of EXAFS and/or large angle X-ray scattering (LAXS). Raman spectroscopy has been used for the determination of the Hg–Hg stretching frequencies. The Hg–Hg bond...
Article
Mercury(I) chloride reacts with gallium(III) chloride in benzene/1, 2-dichlorobenzene solution to give the binuclear compound Hg2(GaCl4)2 (1). Reduction of mercury(I) chloride with mercury in gallium(III) chloride-benzene mixture leads to the trinuclear compound Hg3(GaCl4)2 (2). The crystal structures of 1 and 2 were determined by single-crystal X-...
Article
The nature of intra- and intermolecular interactions of polyiodides has been investigated by means of quantum chemical methods and structural statistical data. In the region of “secondary bonds” the interaction is adequately described in terms of covalent bonding accompanied by dispersion. At greater distances the interaction is dominated by ion-qu...
Article
Subvalent gallium can exist in aqueous solutions as GaGa bonded gallium(II) species stabilised by halide ligands in the form of the complex anions Ga2X62− (X=Cl, Br or I) whose formation and reactivity are discussed. Gallium(I) compounds and mixed valence compounds of gallium react vigorously with water, converting any Ga+ ions into Ga(III) produc...
Article
Ab initio calculations on bismuth polycationic species of the types Bi(n(n-2))+, Bi(n(n-4))+, and Bi(n(n-6))+ (n = 3 - 12) were performed at the Hartree-Fock and density functional theory levels in order to investigate their general properties and the applicability of Wade's rules on bismuth polycations. Some exceptions to Wade's rules were encount...
Article
Hg2Cl2 dissolves in GaCl3/benzene solution to yield Hg22+ and chlorogallate(III) ions, GanCl3n+1−. In such solutions, Hg22+ can be reduced to Hg32+ by metallic mercury. Solubility measurements show that one mol of Hg is oxidised per mol of Hg22+. The Hg32+ ion gives a strong band at 110 cm−1 in the Raman spectrum and Hg–Hg correlations at about 2.6...
Article
Theoretical calculations that compare the I5/- ion and the [AuI4]- ion show that they are closely related and have potential energy surface (PES) minima corresponding to an L-shaped structure. These calculations also indicate that the I3/- and [AuI2]- ions should be exchangeable. These results were confirmed by the synthesis of the compounds (Et3S)...
Data
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 from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and...

Citations

... The (Bi 8 ) 2+ square-antiprism has been known since 1982, when Krebs et al. managed to determine the crystal structure of (Bi 8 )[AlCl 4 ] 2 [3,31]. Following modified Wade rules and in accordance with quantum chemical calculations, the polycation can be interpreted as an arachno cluster with 22 skeletal electrons [32][33][34]. In 1 and 2, the (Bi 8 ) 2+ cation is disordered at room temperature, similar as in (Bi 8 )[AlC1 4 ] 2 [3] and (Bi 8 ) 3 Bi[InI 4 ] 9 [10]. ...
... The van der Waals space between iodine layers in UrPrI 7 compresses continuously, and at 4.02 GPa two iodine atoms from neighboring layers (I1−I1 contact, red, Figures 5 and 6) form a formal [I 14 2− ] unit. The intramolecular angle between iodine atoms in I 3 − does not change significantly (0.8(2)°) within the studied pressure range. ...
... In this study, we investigated the adsorption of water molecules on scheelite using manometric gas sorption experiments combined with ab initio molecular dynamics (AIMD) simulations, including a correction for dispersive interactions. AIMD simulations are currently among the most powerful methods used for the description of surface phenomena, in terms of efficiency, accuracy, and computational cost [48,[61][62][63][64][65]. The isosteric enthalpy of adsorption has been used as the value to link experimental and theoretical results, since it can be determined by both methods. ...
... In Red 2 (Figure 7b), only the band at 565 nm is visible, while the one at 430 nm is completely absent. The reason behind this is not clear yet; the available literature suggests that it could be related to variation in the roughness of the red layer [4], the size of the copper particles, the annealing temperature during the formation of the colored layer, or its chemical composition [14,47]. The Red 3 sample (Figure 8) is quite different from the other two glass pieces: it shows a more significant difference between the reflectance and the transmittance spectra, not only in intensity but also in shape. ...
... In the case of tin-bearing orange glass (JXL24, JXL25, JXL27, KWL001-o, KWL002-o, KWL005), a bronze source is also likely. However, here the intentional selection of tin-containing compounds needs consideration, as tin can behave as the reducing agent for the generation of cuprite or metallic copper crystals in the orange glass, or to induce their nucleation and precipitation [26][27][28][29]. The elevated PbO contents in the tin-containing orange glass therefore may be accidentally introduced with tin bronze components. ...
... 27 Therefore, the physics-based model, explicitly considering the solid-state contribution through the thermodynamic cycle, should be a preferable approach for the proper description of relative solubilities of compounds from chemical series adopted for the lead optimization. Based on that consideration, a solid-state perturbation model was recently proposed, 29,30 which describes both crystal packing and hydration free energy, ΔG hydr , perturbations due to substitution of selected hydrogen atoms of a given molecule by a small group (such as methyl, fluoro, or chlorine). Crystal packing effects were described by lattice energy variations, ΔE latt , as predicted by the crystal structure prediction (CSP) simulations at the molecular mechanical level only. ...
... Substitution at the amine groups makes the nitrogen atoms less prone to coordination, and solvents like N,N,N ,N -tetramethylurea (TMU) and N,N -dimethylpropyleneurea (DMPU) have been developed for use, e.g., in organic and organometallic reactions where an aprotic cosolvent with high dipole moment and high dielectric constant is needed. A special property is that the TMU and DMPU molecules are highly space-demanding at coordination, often forming solvates with metal ions with unusually low coordination numbers, as shown in recent structural studies (X-ray crystallography, LAXS, EXAFS) of DMPU solvates in the solid state and in solution (1)(2)(3)(4)(5)(6)(7)(8)(9). In many cases crystallographic information is lacking about the complexes formed and vibrational and nuclear magnetic resonance (NMR) spectroscopy are then essential tools for studying the bonding at the complex formation. ...
... In a wide majority of cases, either other 2D materials or common 3D materials are used for these purposes. Recently, formation of 2D molecular crystal was demonstrated from Sb 2 O 3 0D material, i.e., a material consisting of weakly bound small molecular units with no dangling bonds [10]. Using these as a substrate or gate dielectric in 2D material field-effect transistors resulted in high mobility, small hysteresis, low density of trap states, and high subthreshold slope [11]. ...
... Noteworthy in the analyzed group of compounds is the impact of the hydrogen bond interactions which stabilize the creation of specific anionic structures. Also the shape, size and charge of organic cations play a crucial role with regard to geometrical features as well as physicochemical properties of polyiodides [8][9][10][11]. ...
... Moreover, weaker I···I intermolecular interactions link anions into 2D or even 3D arrays of different topology and complexity. [16][17][18][19][20][21] In this work, we present a new compound, (3-HOC5H9NH2)I5, which crystal structure comprises 3-hydroxypiperidinium cations and pentaiodide anions condensed into cis-shaped chains. We use structural analysis, Raman spectroscopy, and DFT calculations to analyse the bonding pattern, which features a number of covalent and non-covalent interactions of different strength, both within the polyanion and between the cation and polyanion. ...