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Krzysztof Woźniak

Publications and source records attributed to Krzysztof Woźniak.

14 recordsLinked to original sources

Fine-tuning of properties of bismacrocyclic dinuclear cyclidene receptors by N-methylation.

N-Methylated bismacrocyclic Cu and Ni complexes were synthesised and structurally characterised in the solid state. Their properties in solution were analysed by using NMR and ESR spectroscopies and electrochemical methods. Face-to-face biscyclidenes linked through polymethylene chains form rectangular boxlike cations. These moieties can host some small guest molecules (water, pi-electron donating compounds) and are stabilised by a shell of neighbouring counterions. For the bismacrocyclic dinuclear complexes containing two nickel or two copper ions, the intramolecular interactions between the metallic centres are strengthened through methylation of the macrocyclic components, as compared with the nonmethylated species. We report the electron coupling created by two unpaired electrons coming from two copper centres observed by ESR spectroscopy. Methylation weakens the electron-acceptor properties of the complexes, which leads to less effective binding of the pi-electron-donating guests. It also increases the stability of the lower oxidation states. In the case of the copper complexes, both Cu(II)/Cu(I) and Cu(II)/Cu(III) reversible one-electron transfers are seen in the voltammograms. These changes in properties are interpreted as the consequences of steric repulsion between the methyl substituents and the macrocyclic ring.

Journal Article↗

Continua of interactions between pairs of atoms in molecular crystals.

The electron density distributions in crystals of five previously studied DMAN complexes and five Schiff bases (two new ones) have been analysed in terms of various properties of bond critical points (BCPs) found in the pair-wise interactions in their lattices. We analysed the continua of interactions including covalent/ionic bonds as well as hydrogen bonds and all other types of weak interactions for all pairs of interacting atoms. The charge density at BCPs and local kinetic and potential energy densities vary exponentially with internuclear distance (or other measures of separation). The parameters of the dependences appear to be characteristics of particular pairs of atom types. The Laplacian and the total (sum of kinetic and potential) energy density at BCPs show similar behaviour with the dependence being of the Morse type. The components lambda1, lambda2, lambda3 of the Laplacian at BCPs vary systematically with internuclear distance according to the type of atom pair. For lambda1 and lambda2 the distribution is of the exponential type, whereas lambda3 does not seem to follow any simple functional form, consistent with previous theoretical findings. Analytical nonlinear dependences of Laplacian on charge density have been found. They agree reasonably well with those obtained by least square fit of the Laplacian to charge density data. There are four distinct regions of the [symbol: see text]2rho(BCP)/rho(BCP) space, generated by E(BCP) = 0 and G(BCP)/rho(BCP) = 1 conditions. Two regions clearly correspond to the shared-shell and closed-shell interactions and the other two to some intermediate situation.

Algorithms↗

Factor analysis of deuterium isotope effects on 13C NMR chemical shifts in Schiff bases.

We have analyzed deuterium isotope effects on (13)C chemical shifts in a series of o-hydroxy Schiff bases by applying factor analysis. Two orthogonal factors were obtained that explain about 80 and 10 % of the variance of the data. The numerical values of these factors can be related to 1H NMR chemical shifts of the proton involved in the intramolecular bonds delta(XH) (X = O or N). Such a relation allows one to identify clusters of compounds with different tautomeric forms of hydrogen bonding. Application of a similar approach to solution 13C NMR chemical shifts produces three important factors, which have a different structure to factors describing isotope effects. This illustrates well the different nature of chemical shifts and isotope effects. The three factors explain about 54, 15, and 13 % of variance. They can be rationalized and are strongly related to the electronic properties and location of substituents.

Journal Article↗

Structure of YAG crystals doped/substituted with erbium and ytterbium.

Two series of yttrium aluminum garnets doped with erbium and ytterbium ions have been studied by single-crystal X-ray diffraction. The single crystals were obtained by the Czochralski method. The concentration of doping ions was established by the plasma emission spectroscopy method. For the Er series, it is equal to 23.4, 46.7, 72.5, and 100%, whereas, for Yb-doped YAGs, it equals 26.5, 48.2, 75.9, and 100%. The results are supplemented by the data obtained for pure YAG. The X-ray data for all samples were collected at two temperatures: 295(2) and 102(2) K. Additionally, for YAGs doped with ca. 50% of doping ions, some more detailed temperature measurements were performed. Pure single crystals of ErAG and YbAG were also studied as a function of diffraction angles. Careful single-crystal measurements utilizing a CCD diffractometer revealed the unit cell parameters, which slightly-but significantly-deviate from cubic symmetry. The average unit cell parameters change linearly with the amount of substituting Er and Yb cations, with two different slopes related to the ionic radii. Both of the dodecahedral distances depend linearly on the concentration of the substituting ions, but the longer dodecahedral distance also changes with temperature contrary to the shorter one. There is no correlation between the octahedral interatomic distance [Al(VI)...O] and the unit cell parameter or temperature; however, weak trends appear for the tetrahedral [Al(IV)...O] distance. Such weak trends are just the secondary consequences of the ion substitution taking place at the dodecahedral site. The dependences between the unit cell parameters and the concentration of doping ions allow us to establish concentrations of particular doping ions in mixed (Er, Yb) doped YAGs just on the basis of the measured unit cell parameters and knowledge of the amount of Y.

Journal Article↗

Intermetallic interactions in face-to-face homo- and heterodinuclear bismacrocyclic complexes of copper(II) and nickel(II).

New face-to-face heterodinuclear complexes containing copper(II) and nickel(II) in identical tetraazamacrocyclic environments have been synthesized and characterized using ESI mass-spectrometry, X-ray diffraction, spectroscopic methods, and elemental analysis. These new bismacrocyclic systems were compared with the respective mono- and bismacrocyclic and [2]catenane homonuclear complexes. Interactions between the metal centers were monitored by magnetic and electrochemical measurements. Magnetic data indicate that all copper compounds studied behave as weakly interacting magnets. In the case of copper [2]catenane, the extent of magnetic interactions decreased when a benzocrown moiety was introduced between the macrocyclic units. On the basis of electrochemical data, the interactions between the metal centers were found to be substantially larger for the nickel complexes than for the corresponding copper ones. Interlocking of a benzocrown ether to form [2]catenane led to a nonequivalence of the metal centers and to the increase of donor abilities of the catenane compared to the respective bismacrocyclic complex. This is reflected by the shift of the first formal potential to less positive values. Intermetallic interactions for the heteronuclear nickel/copper complexes were found intermediary compared to the homonuclear ones. They were strengthened by shortening the spacer between the two tetraazamacrocyclic subunits which is a convenient way of fine-tuning the interactions. The increase of intermetallic interactions led to the increased stability of the intermediate mixed-valence states indicated by the higher values of comproportionation constants.

Journal Article↗

H-bonding dependent structures of (NH4+)3H+(SO4 2-)2. Mechanisms of phase transitions.

The role of different H-bonds in phases II, III, IV, and V of triammonium hydrogen disulfate, (NH(4)(+))(3)H(+)(SO(4)(2)(-))(2), has been studied by X-ray diffraction and (1)H solid-state MAS NMR. The proper space group for phase II is C2/c, for phases III and IV is P2/n, and for phase V is P onemacr;. The structures of phases III and IV seem to be the same. The hydrogen atom participating in the O(-)-H(+).O(-) H-bond in phase II of (NH(4)(+))(3)H(+)(SO(4)(2)(-))(2) at room temperature is split at two positions around the center of the crucial O(-)-H(+).O(-) H-bonding, joining two SO(4)(2)(-) tetrahedra. With decreasing temperature, it becomes localized at one of the oxygen atoms. Further cooling causes additional differentiation of possibly equivalent sulfate dimers. The NH(4)(+) ions participate mainly in bifurcated H-bonds with two oxygen atoms from sulfate anions. On cooling, the major contribution of the bifurcated H-bond becomes stronger, whereas the minor one becomes weaker. This is coupled with rotation of sulfate ions. In all the phases of (NH(4)(+))(3)H(+)(SO(4)(2)(-))(2), some additional, weak but significant, reflections are observed. They are located between the layers of the reciprocal lattice, suggesting possible modulation of the host (NH(4)(+))(3)H(+)(SO(4)(2)(-))(2) structure(s). According to (1)H MAS NMR obtained for phases II and III, the nature of the acidic proton disorder is dynamic, and localization of the proton takes place in a broader range of temperatures, as can be expected from the X-ray diffraction data.

Journal Article↗

Neutral and ionic hydrogen bonding in Schiff bases.

Low-temperature, high-resolution X-ray studies of charge distributions in the three Schiff bases, the dianil of 2-hydroxy-5-methylisophthaldehyde, 3,5-dinitro-N-salicylidenoethylamine and 3-nitro-N-salicylidenocyclohexylamine, have been carried out. These structures exhibit interesting weak interactions, including two extreme cases of intramolecular hydrogen bonds that are ionic N(+)-H...O- and neutral O-H...N in nature. These two types of hydrogen bond reflect differences in geometrical parameters and electron density distribution. At the level of geometry, the neutral O-H...N hydrogen bond is accompanied by an increase in the length of the C(1)-O(1) bond, opening of the ipso-C(1) angle, elongation of the aromatic C-C bonds, shortening of the C(7)-N(2) bond and increased length of the C(1)-C(7) bond, relative to the ionic hydrogen bond type. According to the geometrical and critical point parameters, the neutral O-H...N hydrogen bond seems to be stronger than the ionic ones. There are also differences between charge density parameters of the aromatic rings consistent with the neutral hydrogen bond being stronger than the ionic ones, with a concomitant reduction in the aromaticity of the ring. Compounds with the ionic hydrogen bonds show a larger double-bond character in the C-O bond than appears in the compound containing a neutral hydrogen bond; this suggests that the electronic structure of the former pair of compounds includes a contribution from a zwitterionic canonical form. Furthermore, in the case of ionic hydrogen bonds, the corresponding interaction lines appear to be curved in the vicinity of the hydrogen atoms. In the 3-nitro-N-salicylidenocyclohexylamine crystal there exists, in addition to the intramolecular hydrogen bond, a pair of intermolecular O...H interactions in a centrosymmetric dimer unit.

Journal Article↗

In vitro infrared thermographic assessment of root surface temperature rises during thermafil retreatment using system B.

The purpose of this in vitro study was to measure the temperature rise on the outer root surface during retreatment of Thermafil using the System B HeatSource. Twenty extracted human maxillary premolars were filled with Thermafil with plastic carriers and divided into two groups of 10 teeth each. In group 1, Thermafil obturators were retrieved using System B HeatSource fitted with a medium plugger at a temperature of 225 degrees C. The plugger was placed first on the buccal, then on the lingual of the plastic carrier for 5 s each. This melted the gutta-percha and softened the plastic carrier. In group 2, Thermafil obturators were retrieved in the same manner except that the heated plugger was placed for 8 s. The temperature changes on the outer root surfaces were recorded using a thermal imaging camera. Thermafil retreatment in vitro using a System B HeatSource causes temperature rises ranging from 26.7 degrees C to 46.0 degrees C. This finding could possibly have implications for creating injury of the periodontal tissues.

Bicuspid↗

[Application of HPLC/MS for evaluation of fatal poisoning with digoxin in the aspect of medico-legal evidence].

This paper presents a case of suicidal poisoning of a woman with digoxin administered by injection. The autopsy of the subject was performed in the Institute of Forensic Medicine CMUJ. Body fluids (blood, urine, perylimph) and tissues (kidney, liver, brain) were collected for toxicological investigation. Digoxin determination was carried out by means of high performance liquid chromatography with mass spectrometry (HPLC/MS) which revealed digoxin in extremely high concentrations in specimens examined. The method is especially useful for analysis of cardiac glycosides in fatal poisonings for medicolegal purposes.

Adult↗

[Routine examination of cervical spinal cord and spinal column during forensic autopsies].

Examination of the cervical spinal cord is a rare additional autopsy technique applied in forensic autopsies. Injuries of the neck region are fatal in a considerable number of cases. However, such technique is neglected especially while a different cause of death is found. Research on 316 autopsy cases (about 10% of all cases during that time) was undertaken. Groups of "possible trauma" (gross anatomy and microscopic examination of the cervical spinal cord) and "possible non-trauma" (gross anatomy examination) cases were investigated. There were 68 gross anatomy and 61 microscopic (blood suffusions) "positive" findings. There were about 40% gross anatomy and about 46% microscopic (blood suffusions) changes giving evidence of trauma of that region in groups of victims of traffic accidents. Techniques of examination of the cervical spinal cord and spinal column with the addition of microscopy in selected cases can prove the cause and mechanism of death. While neglected, especially in obscure autopsy cases, could give the reason that possible medical malpractice occurred.

Accidents, Traffic↗

[Suicidal single intraoral shooting by a shotgun--risk of misinterpretation at the crime scene].

The authors presented two cases of suicidal single intraoral shooting by a shotgun. The first case relates to a victim found near the peak of Swinica in the Tatra mountains. When the circumstances could have suggested fatal fall from a height and minute, insignificant external injuries were found, the pistol found at the scene has been the most important indicator leading to the actual cause of death. The second case relates to a 38-year-old male found in this family house in a village. Severe internal cranial injury (bone fragmentation) was diagnosed at the scene. A self-made weapon was previously removed and hidden from the scene by a relative of the victim. Before regular forensic autopsy X-ray examination was conducted which revealed multiple intracranial foreign bodies of a shape of a shot. After the results of the autopsy the relative of the deceased indicated the location of the weapon.

Adult↗

[Physical illness as an aim in suicidal mutilations].

This study presents five cases of completed suicides in which injures were situated in parts of the body changed by illness or in areas related to medical treatment. Following early research, physical illness has been identified as an important risk factor for suicide and for suicidal behavior. It is an unusual and rare problem when opposition to somatic disease is signified by the localization and character of suicidal injures. These cases illustrate such a phenomenon, where the body--in a symbolic way is engaged in expression of human stress and frustration. This is caused by the loss of the possibility to control one's own life. The authors also discussed this problem in the view of the literature.

Aged↗