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Lower Rim Substituted p-tert-Butyl-Calix[4]arene. Part 16. Synthesis of 25, 26, 27, 28-tetrakis(piperidinethiocarbonylmethylene)-p-tert-butylcalix[4]arene and its interaction with metal ions
PublicationThe synthesis, characterisation and X-ray crystal structures of p-tert-butyl-calix[4]arenethioamide L and its complex with lead L-Pb2+ is reported. The cation-binding properties in solution have been assessed by liquid-liquid extraction of the metal picrates from water into dichloromethane and by stability constants determination in acetonitrile using UV-absorption spectrophotometry or potentiometry. The compound was used as active...
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Mangiferin Affects Melanin Synthesis by an Influence on Tyrosinase: Inhibition, Mechanism of Action and Molecular Docking Studies
PublicationMangiferin is a strong antioxidant that presents a wide range of biological activities. The aim of this study was to evaluate, for the first time, the influence of mangiferin on tyrosinase, an enzyme responsible for melanin synthesis and the unwanted browning process of food. The research included both the kinetics and molecular interactions between tyrosinase and mangiferin. The research proved that mangiferin inhibits tyrosinase...
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Move into the open space – what can we expect from moving artistic interventions to open urban spaces?
PublicationThe paper discuses the role of incorporating creative engagement into the processes of urban and social development using cultural means of action and expression and the potential of artistic interventions in public space. The block of initiatives within the People’s Smart Sculpture EU project, realized by Gdańsk City Gallery, has been named “Move Into The Open Space”. This paper will provide...
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Interfacial water controls the process of adsorption of hyperactive antifreeze proteins onto the ice surface
PublicationA mechanism of interactions between the ice-binding surface of a hyperactive antifreeze protein molecule and the ice surface is proposed, involving the influence of water present between the two surfaces on the behavior of the approaching molecule. It is demonstrated that the interfacial water, even before its full solidification, can act as a factor that pushes away or pulls nearer the protein molecule to ensure its proper positioning....
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Magnetic-field-induced electric quadrupole moments for relativistic hydrogenlike atoms: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublicationWe consider a Dirac one-electron atom placed in a weak, static, uniform magnetic field. We show that, to the first order in the strength of the external field, the only electric multipole moments, which are induced by the perturbation in the atom, are those of an even order. Using the Sturmian expansion of the generalized Dirac-Coulomb Green function we derive a closed-form expression for the electric quadrupole moment induced...
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Rotational state-changing collisions of C2H− and C2N− anions with He under interstellar and cold ion trap conditions: A computational comparison
PublicationWe present an extensive range of quantum calculations for the state-changing rotational dynamics involving two simple molecular anions that are expected to play some role in the evolutionary analysis of chemical networks in the interstellar environments, C2H− (X1Σ+) and C2N− (X3Σ−), but for which inelastic rates are only known for C2H−. The same systems are also of direct interest in modeling selective photo-detachment experiments...
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Dopants and gas modifiers in ion mobility spectrometry
PublicationThe ion mobility techniques, including the most commonly used drift-tube ion mobility spectrometry (IMS) and differential mobility spectrometry (DMS), are used successfully for the detection of a wide range of organic compounds in the gas phase. In order to improve detection quality, admixtures are added to gas streams flowing through the detector. Dopants mostly prevent the ionization of interfering chemicals however, better detection...
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Wnikanie wodoru z paliwa i oleju do stali stopowych 26h2mf i 34hnm oraz jego oddziaływanie z defektami struktury = The hydrogen entry from fuel and oil to the 26h2mf and 34hnm alloy steels, and its interaction with structure defects
PublicationWykonano badania skłonności do korozji naprężeniowej przy rozciąganiu próbek ze stałą małą prędkością 10-6s-1, przy obciążeniu cyklicznie zmiennym w środowisku gorącego paliwa kotłowego i gliceryny oraz badania absorpcji wodoru dla stali stopowych 26H2MF i 34HNM w paliwie kotłowym, przepracowanym oleju mineralnym oraz glicerynie jako środowisku referencyjnym. Wykazano największą wrażliwość stali przy obciążeniach zmiennych oraz...
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Physics-Based Coarse-Grained Modeling in Bio- and Nanochemistry
PublicationCoarse-grained approaches, in which groups of atoms are represented by single interaction sites, are very important in biological and materials sciences because they enable us to cover the size- and time-scales by several orders of magnitude larger than those available all-atom simulations, while largely keeping the details of the systems studied. The coarse-grained approaches differ by the scheme of reduction and by the origin...
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Catena-Poly[{[mu]-[eta]5:[eta]5-1-[2-(dimethylamino)ethyl-[kappa]N]cyclopentadienyl}-lithium(I)-([mu]-1,1,3,3-tetra-tert-butyltriphosphane-[kappa]3P2:P1,P3)lithium(I)]
PublicationThe title compound, [Li2(C9H14N)(C16H36P3)]n, is a by-product of the reaction of [Cp(C5H4CH2CH2NMe2)ZrCl2]n with tBu2P-P(SiMe3)Li in toluene. It is a coordination polymer composed of infinite chains running along [010]. One Li(I) atom is chelated by the cyclopentadienyl ring and and the N atom of the scorpionate ligand and a P atom, whereas the other Li(I) atom is coordinated by the backside of the cyclopentadienyl ring and two...
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H2O˙+ and OH+ reactivity versus furan: experimental low energy absolute cross sections for modeling radiation damage
PublicationRadiotherapy is one of the most widespread and efficient strategies to fight malignant tumors. Despite its broad application, the mechanisms of radiation-DNA interaction are still under investigation. Theoretical models to predict the effects of a particular delivered dose are still in their infancy due to the difficulty of simulating a real cell environment, as well as the inclusion of a large variety of secondary processes. This...
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Chlorido(ethyldiphenylphosphine-P)(1-pyrrolidinecarbodithioato-S,S)nickel(II)
PublicationPrzedmiotem publikacji jest struktura krystaliczna tytułowego [NiCl{S2CN(CH2)4}Cl(C14H15P)]. Atom niklu jest w tym przypadku skoordynowany przez S,S-chelatującą resztę ditiokarbaminianową, cząsteczkę fosfiny, zaś geometrię koordynacyjną dopełnia atom chloru.
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Electron collisions with cyanoacetylene HC3N : Vibrational excitation and dissociative electron attachment
PublicationWe experimentally probe electron collisions with HC3N in the energy range from 0 to 10 eV with the focus on vibrational excitation and dissociative electron attachment. The vibrational excitation cross sections show a number of resonances which are mode specific: the two dominant π∗ resonances are visible in the excitation of all the vibrational modes; however, broad σ ∗ resonances are visible only in certain bond-stretching vibrational...
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(4-Hydroxymethyl-1H-imidazole-κN3)bis(tri-tert-butoxysilanethiolato-κ2O,S)cadmium(II)
PublicationAtom kadmu w tytułowym kompleksie jest koordynowany przez pięć atomów: 2 atomy tlenu i dwa atomy siarki z chelatujących ligandów silanotiolanowych oraz atom azotu pochodnej imidazolu. Kompleks ten jest izostrukturalny z opisanym wcześniej analogicznym związkiem cynku.
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Ab initio chemical kinetics of Isopropyl acetate oxidation with OH radicals
PublicationGlobal reactivity descriptors of isopropyl acetate (IPA) and thermo-kinetic aspects of its oxidation via OH radicals have been studied. Transition state theory (TST) was utilized to estimate the bimolecular rate constants. Ten oxidation pathways have been investigated, and all of them are exothermic. The potential energy diagram has been sketched using different pre- and post-reactive complexes for all reaction pathways. Rate coefficient...
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(1H-Pyrazole-[kappa]N)bis(tri-tert-butoxysilanethiolato-[kappa]2O,S)cadmium
PublicationThe CdII atom in the title complex, [Cd(C12H27O3SSi)2-(C3H4N2)], is penta-coordinated by two O and two S atoms from the O,S-chelating silanethiolate residue and one pyrazole N atom in a distorted trigonal-bipyramidal geometry. The pyrazole ligand forms an intramolecular N-H---O hydrogen bond.
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A BODIPY‐Based Molecular Rotor in Giant Unilamellar Vesicles: A Case Study by Polarization‐Resolved Time‐Resolved Emission and Transient Absorption Spectroscopy
PublicationBODIPY and BODIPY-derived systems are widely applied as fluorophores and as probes for viscosity detection in solvents and biological media. Their orientational and rotational dynamics in biological media are thus of vital mechanistic importance and extensively investigated. In this contribution, polarization-resolved confocal microscopy is used to determine the orientation of an amphiphilic BODIPY-cholesterol derivative in homogeneous...
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Modelling Of Commercial Websites. A New Perspective On Usability And Customer Relation
PublicationFrom an economic point of view, a critical aspect of online services is their ability to retain customers. The aim of presented study was the use of a layered model VIPR (Visual - Interaction - Process - Relation ) for commercial services online. The indicator of trust and establishing lasting relationships were assessment achieved from experienced users of commercial online services (n = 207), obtained by means of Web Credibility...
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Bis(di-n-propylamine-κN)bis(tri-tert -butoxysilanethiolato-κS)chromium(II)
PublicationAtom chromu w tytułowym kompleksie jest czterokrotnie koordynowany: przez dwa atomy siarki grup tri-tert-butoksysilanotiolanowych oraz dwa atomy azotu z dwóch cząsteczek di-n-propyloaminy. Atom Cr leży w centrum inwersji w pozycji Wyckoffa a (1/2, 1/2, 1/2).
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<i>N,N</i>'-diphenylthiourea acetone monosolvate
PublicationIn the title compound, C13H12N2S·C3H6O, the phenyl rings of the thiourea molecule are in syn and anti positions in relation to the C=S bond. Two molecules are connected by N-HS=C hydrogen bonds into a centrosymmetric dimer. An additional N-HO=C hydrogen bond to the acetone solvent molecule and some weak C-H interactions reinforce the crystal structure.
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Methods for Elucidation of DNA-Anticancer Drug Interactions and Their Applications in the Development of New Drugs
PublicationDNA damaging agents including anthracyclines, camptothecins and platinum drugs are among most frequently used drugs in the chemotherapeutic routine. Due to their relatively low selectivity for cancer cells, administration is associated with adverse side effects, whereas the inherent genotoxicity of these drugs is associated with risk of developing secondary cancers. Development of new drugs, which could be spared of these drawbacks...
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Born–Oppenheimer potential energy curves of NaK from the optimised atomic basis sets
PublicationThe article presents adiabatic potential energy curves of the ground and excited electronic states for the diatomic NaK molecule. The calculations were made using the ab initio computational methods to include electron correlation. The studied molecule was calculated as the effective two-electron problem, in which only the valence electrons of the molecule are explicitly taken into account. The remaining electrons with atomic nuclei...
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Architektura przyszłości – przekraczanie granic poprzez interfejsy
PublicationArchitektura przyszłości rozpatrywana jest w kontekście rozwoju technologii cyfrowych, które umożliwiają nadawanie obiektom architektonicznym cech interfejsów. Przekraczanie granic dotyczy więc nadawania architekturze nowych funkcji - funkcjonalności zapożyczonych ze świata wirtualnego, emisji informacji oraz interakcji. W tym ujęciu „interfejs architektoniczny” stanowi płaszczyznę komunikacji pomiędzy obiektem architektonicznym...
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10-Methyl- and 9,10-dimethyl acridinium methyl sulfate
PublicationThe title compounds, C(14)H(12)N(+).CH(3)O(4)S(-), (I), and C(15)H(14)N(+).CH(3)O(4)S(-), (II), respectively, crystallize with the planar 10-methylacridinium or 9,10-dimethylacridinium cations arranged in layers, parallel to the twofold axis in (I) and perpendicular to the 2(1) axis in (II). Adjacent cations in both compounds are packed in a 'head-to-tail' manner. The methyl sulfate anion only exhibits planar symmetry in (II)....
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Optimization of parallel implementation of UNRES package for coarse‐grained simulations to treat large proteins
PublicationWe report major algorithmic improvements of the UNRES package for physics-based coarse-grained simulations of proteins. These include (i) introduction of interaction lists to optimize computations, (ii) transforming the inertia matrix to a pentadiagonal form to reduce computing and memory requirements, (iii) removing explicit angles and dihedral angles from energy expressions and recoding the most time-consuming energy/force terms...
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Role of the Solvation Water in Remote Interactions of Hyperactive Antifreeze Proteins with the Surface of Ice
PublicationMost protein molecules do not adsorb onto ice, one of the exceptions being so-called antifreeze proteins. In this paper, we describe that there is a force pushing an antifreeze protein molecule away from the ice surface when it is not oriented with its ice-binding plane toward the ice and that this pushing force may be also present even when the protein is oriented with its ice-binding plane toward the ice. This force is absent...
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Bis(3,5-dimethylpyridine-kN)bis(tri-tert-butoxysilanethiolato-kS)chromium(II)toluene solvate
PublicationW tytułowym związku atom chromu jest czterokrotnie koordynowany: przez dwa atomy siarki grup tri-tert-butoksysilanotiolanowych oraz dwa atomy azotu z dwóch cząsteczek 3,5-dimetylopirydyny. Geometria ligandów wokół centrum metalicznego jest płaska kwadratowa. Cząsteczka leży na dwukrotnej osi symetrii przechodzącej przez atom N 3,5-dimetylopirydyny. Dodatkowo w krysztale na jedną cząsteczkę kompleksu przypada jedna cząsteczka toluenu.
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Morphology control via dual solvent crystallization for high-mobility functionalized pentacene-blend thin film transistors
PublicationWe present an approach to improving the performance of solution processed organic semiconductor transistors based on a dual solvent system. We here apply this to a blend containing the π-conjugated small molecule 6,13 bis(triisopropylsilylethynyl) pentacene (TIPS-pentacene) and polystyrene, which acts as an inert binder. Using a semiconductor-binder solution of two solvents, where the main solvent is a better solvent of the small...
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Corrosion Inhibition Mechanism and Efficiency Differentiation of Dihydroxybenzene Isomers Towards Aluminum Alloy 5754 in Alkaline Media
PublicationThe selection of efficient corrosion inhibitors requires detailed knowledge regarding the interaction mechanism, which depends on the type and amount of functional groups within the inhibitor molecule. The position of functional groups between different isomers is often overlooked, but is no less important, since factors like steric hinderance may significantly affect the adsorption mechanism. In this study, we have presented how...
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(-4,4'-Bipyridyl-2N:N')bis[bis(tri-tert-butoxysilanethiolato-2S,O)cadmium(II)] toluene disolvate
PublicationW strukturze tytułowego kompleksu znajdują się oddzielne cząsteczki, w których każdy atom kadmu jest koordynowany przez dwa atomy siarki, dwa atomy tlenu i jeden atom azotu. Geometria każdego z atomów kadmu jest pośrednia pomiędzy piramidą o podstawie kwadratu a bipiramidą trygonalną. Dwie jednostki tri-tert-butoksysilanotiolanu kadmu są połączone cząsteczką 4,4'-bipirydylu. Dodatkowo w strukturze kompleksu znajduje się cząsteczka...
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Correlation between partial inhibition of hydrogen evolution using thiourea and catalytic activity of AB5-type hydrogen storage alloy towards borohydride electrooxidation
PublicationDirect borohydride fuel cells (DBFCs) are devices which directly convert the chemical energy stored in the borohydride ion and oxidant into electrical energy as a result of redox reactions. Unfortunately, a significant amount of fuel is lost as a result of the undesirable hydrolysis reaction. The selection of an efficient borohydride hydrolysis inhibitor requires detailed knowledge regarding the interaction mechanism between the...
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(Di-tert-butylphosphanyl)bis(diphenylphosphanyl)phosphane
PublicationCentralny atom fosforu ma konfigurację piramidalną. Wiązania P-P w tytułowym związku wykazują charakter wiązania pojedynczego.
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Photoelectron and threshold photoelectron valence spectra of pyridine
Publication. The pyridine molecule has been examined by the means of photoelectron and threshold photoelectron spectroscopies. Ionization energies were determined for both outer and inner valence orbitals and new adiabatic values were also resolved. Vibronic structure associated with several states was assigned mainly to be due to C–C stretches and ring bends. Additionally a Rydberg state converging to 7b2 state was ascribed. The data shown...
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Formation of OH Radicals as Evidence of Intramolecular Hydrogen Migration in Cation-Induced Dissociation of Furan Molecules
PublicationWe present the experimental results on a hydrogen atom migration preceding fragmentation of the furan molecules induced by the H3+ and C+ impact. The excited OH(A2Σ+) radical has been detected among the furan decomposition products using collision-induced emission spectroscopy. However, the OH moiety is absent in the furan ring skeleton, so detecting the OH(A2Σ+→X2Π) luminescence indicates the intramolecular H atom relocation prior...
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Syntheses and structures of the first terminal phosphanylphosphido complexes of molybdenum(IV)
PublicationThe reactions of R2P-P(SiMe3)Li (R = tBu, iPr2N) with [Cp2MoCl2] yield terminal phosphanylphosphido complexes formally via the insertion of the phosphinidene P-atom into the C - H bond of a cyclopentadienyl ring and the migration of the hydrogen atom or SiMe3 moiety to the molybdenum centre. Solid state structures of [Cp(C5H4P-PtBu2)MoH], [Cp(C5H4P-PtBu2)Mo(SiMe3)] and [Cp{C5H4P-P(NiPr2)2}Mo(SiMe3)] were established by single crystal...
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Dissociative Electron Attachment to 5-Iodo-4-thio-2′-deoxyuridine: A Potential Radiosensitizer of Hypoxic Cells
PublicationIn the search for effective radiosensitizers for tumor cells, halogenated uracils have attracted more attention due to their large cross section for dissociation upon the attachment of low-energy electrons. In this study, we investigated dissociative electron attachment (DEA) to 5-iodo-4-thio-2'-deoxyuridine, a potential radiosensitizer using a crossed electron-molecule beam experiment coupled with quadrupole mass spectrometry....
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Sequence-dependent structural properties of B-DNA: what have we learned in 40 years?
PublicationThe structure of B-DNA, the physiological form of the DNA molecule, has been a central topic in biology, chemistry and physics. Far from uniform and rigid, the double helix was revealed as a flexible and structurally polymorphic molecule. Conformational changes that lead to local and global changes in the helix geometry are mediated by a complex choreography of base and backbone rearrangements affecting the ability of the B-DNA...
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Dichloridobis(η5-methylcyclopentadienyl)hafnium(IV)
PublicationAtom hafnu zawarty w tytułowym związku [HfCl2(C6H7)2], wykazuje zniekształconą geometrię pseudo-tetraedryczną. Cząsteczka leży na płaszczyźnie symetrii.
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Trans-Dichloridobis(triisopropylphosphine-kP)palladium(II)
PublicationThe title compound, [PdCl2(C9H21P)2], is a centrosymmetric mononuclear palladium(II) complex. The PdII atom, which lies on an inversion center, is in a square-planar geometry.
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Hydrogen migration in formation of NH(A3Π) radicals in photodissociations of isoxazole and pyridine molecules
PublicationIn the present study, the H atom migration was observed in the photodissociation processes of the isoxazole and pyridine molecules in the gas-phase, applying the photon-induced fluorescence spectroscopy (PIFS).
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(μ2-4,4'-Bipyridyl-κ2N:N')bis[bis(tri-tert-butoxysilanothiolato- κ2S,O)cadmium(II)] tetrahydrofuran disolvate
PublicationW strukturze tytułowego kompleksu znajdują się oddzielne cząsteczki, w których każdy atom kadmu jest koordynowany przez dwa atomy siarki, dwa atomy tlenu i jeden atom azotu. Geometria każdego z atomów kadmu jest pośrednia pomiędzy piramidą o podstawie kwadratu a bipiramidą trygonalną. Dwie jednostki tri-tert-butoksysilanotiolanu kadmu są połączone cząsteczką 4,4'-bipirydylu. Dodaktowo w strukturze kompleksu znajdują się dwie cząsteczki...
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(2-Ethylimidazole-κN)bis(tri-tert-butoxysilanethiolato-κ2O,S)zinc(II) propan-2-ol solvate
PublicationW publikowanym związku [Zn(C12H27O3SSi)2(C5H8N2)]*C3H8O, atom Zn(II) jest koordynowany przez atom azotu 2-etyloimidazolu, dwa atomy siarki i dwa atomy tlenu pochodzące od reszt tri-tert-butoksysilanotiolanowych, a geometria na atomie cynku(II) jest typu trygonalnej bipiramidy. Grupa hydroksylowa cząsteczki rozpuszczalnika 2-propanolu tworzy dwa wiązania wodorowe typu N-H - O i O-H - S z sąsiednią czasteczkĄ kompleksu, przez co...
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Synchrotron radiation photoemission spectroscopy of the oxygen modified CrCl3 surface
PublicationWe investigate the experimentally challenging CrCl3 surface by photon energy dependent photoemission (PE). The core and valence electrons after cleavage of a single crystal, either in a ultrahigh vacuum (UHV) or in air, are studied by keeping the samples at 150 1C, aiming at confirming the atomic composition with respect to the expected bulk atomic structure. A common spectroscopic denominator revealed by data is the presence of...
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An insight into the mixed quantum mechanical-molecular dynamics simulation of a ZnII-Curcumin complex with a chosen DNA sequence that supports experimental DNA binding investigations
PublicationAn important aspect of research pertaining to Curcumin (HCur) is the need to arrest its degradation in aqueous solution and in biological milieu. This may be achieved through complex formation with metal ions. For this reason, a complex of HCur was prepared with ZnII, that is not likely to be active in redox pathways, minimizing further complications. The complex is monomeric, tetrahedral, with one HCur, an acetate and a molecule...
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Structural and dynamic properties of water within the solvation layer around various conformations of the glycine-based polypeptide
PublicationSeveral conformations of the solvated glycine-based polypeptides were investigated using molecular dynamics simulations. Some properties of water in the neighbouring space around these molecules were investigated. It was found, that water forms a well-defined layer - the first solvation shell - around the peptide molecule, and thickness of this layer is independent of the peptide structure, and it equals to approximately 0.28 nm....
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Monosaccharides as Potential Chiral Probes for the Determination of the Absolute Configuration of Secondary Alcohols
PublicationHerein, a new method for the elucidation of the absolute configuration of chiral secondary alcohols is proposed. This method is an alternative for a widely used approach reported by Mosher and Dale and similar methods that are based on the 1H NMR shift (δ) changes of protons that are attached to the substituents of the oxymethine carbon atom. The presented method is not based on tracking the chemical shift changes and utilizes...
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Bromidotetrakis(2-isopropyl-1Himidazole-kN3)copper(II) bromide
PublicationAtom Cu(II) w tytułowym kompleksie jest skoordynowany przez cztery atomy N obojętnych cząsteczek imidazolu oraz jon bromkowy. Jon kompleksowy ma geometrię piramidy kwadratowej.
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Why do G-quadruplexes dimerize through the 5’-ends? Driving forces for G4 DNA dimerization examined in atomic detail
PublicationG-quadruplexes (G4) are secondary structures formed by guanine-rich nucleic acid sequences and shown to exist in living cells where they participate in regulation of gene expression and chromosome maintenance. G-quadruplexes with solvent-exposed guanine tetrads show the tendency to associate together through cofacial stacking, which may be important for packaging of G4-forming sequences and allows for the design of higher-order...
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Interactions of protons with furan molecules studied by collision-induced emission spectroscopy at the incident energy range of 50–1000 eV
PublicationInvestigations of the ion-molecule reactions provide insight into many fields ranging from the stellar wind interaction with interstellar media, up to medicine and industrial applications. Besides the applications, the understanding of these processes is itself a problem of fundamental importance. Thus, interactions of protons with the gas-phase furan molecules have been investigated for the first time in the energy range of 50–1000...
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Molecular dynamics study on the role of solvation water in the adsorption of hyperactive AFP to the ice surface
PublicationUsing computer simulations, the early stages of the adsorption of the CfAFP molecule to the ice surface were analyzed. We found that the ice and the protein interact at least as early as when the protein is about 1 nm away from the ice surface. These interactions are mediated by interfacial solvation water and are possible thanks to the structural ordering of the solvent. This ordering leads to positional preference of the protein...