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Wyniki wyszukiwania dla: atomy rydbergowskie
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Novel nitrogen precursors for electrochemically driven doping of titania nanotubes exhibiting enhanced photoactivity
PublikacjaNitrogen doped titania nanotubes were successfully sensitized by electrochemical method, i.e. as-anodized titania was immersed in different amine (diethyleneamine-DETA, triethyleneamine-TEA, ethylenediamine-EDA) and urea (U) solution and a constant potential was applied. The highly ordered morphology of fabricated N-TiO2 was investigated by using scanning electron microscopy. Spectroscopic techniques, i.e. UV-Vis spectroscopy,...
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Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates
PublikacjaAbstract A series of diaminium thiosulfates, derivatives of diamines: NH2CH2CH(CH3)NH2 (1) and NH2(CH2)nNH2, n = 3-6 (2-5 respectively)and thiosulfuric acid were prepared and their structures determined by crystal X-ray diffraction analysis. Compounds 1, 2 and 4 turned out to be hydrates. The crystal structure of 1,2-proylenediaminium thiosulfate is chiral and exhibits spontaneous resolution. Crystals for both enantiomers...
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Comparison of different extraction techniques of polychlorinated biphenyls from sediments samples.
PublikacjaIn this work, problems that may occur during determination of trace levels of polychlorinated biphenyls in sediment samples are described. Main error sources are connected with extraction of analytes prior to final determination. During model studies, polychlorinated biphenyls have been extracted from sedimentreference material (METRANAL 2) with the use of different solvents (dichloromethane, hexsane, and toluene); the process...
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Bis(tetra-n-butylammonium) tetrabromocadmate(II) toluene disolvate
PublikacjaW pracy opisano strukturę tetrabromokadmianu tetrabutyloamoniowego będącego solwatem toluenowym. W kompleksowym anionie tego związku atom kadmu jest koordynowany przez cztery jony bromkowe tak, że cały układ przyjmuje kształt tetraedru z wszystkimi kątami Br-Cd-Br równymi 109.8o. Długość wiązania Cd-Br wynosząca 2.591Å jest typowa dla układów zawierających jako anion [CdBr4]2-.
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A competition between two- and three-body dissociation channels in photo-double-ionization of tetrahydro-2H-pyran and 3,4-dihydro-2H-pyran molecules
PublikacjaVarious molecules possess structures consisting of the heterocyclic rings containing oxygen atoms. These substances often play a significant role in many different fields of chemistry, medicine, and biology. Due to a specific atomic composition and bond arrangement, many of these molecules retain unique electronic properties, which may be probed by diverse spectroscopic techniques, including those utilizing synchrotron radiation....
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Extraction and optimization of Penicillium sclerotiorum strain AK‐1 pigment for fabric dyeing
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Oxolane Ammonium Salts (Muscarine-Like)—Synthesis and Microbiological Activity
PublikacjaCommercially available 2-deoxy-D-ribose was used to synthesize the appropriate oxolane derivative—(2R,3S)-2-(hydroxymethyl)oxolan-3-ol—by reduction and dehydration/cyclization in an acidic aqueous solution. Its monotosyl derivative, as a result of the quaternization reaction, allowed us to obtain eight new muscarine-type derivatives containing a quaternary nitrogen atom and a hydroxyl group linked to the oxolane ring. Their structure...
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Electron-scattering total cross sections for complex molecules: group additivity rule
PublikacjaZaprezentowano całkowite przekroje czynne na rozpraszanie elektronów na dwóch rodzinach drobin: pierwszej - zawierającej azot jako atom centralny [N(CH3)3, NH2CH3, NH3]oraz drugiej - rodzinę eterów cyklicznych [c-(CH2)nO, gdzie n=2-5]. Zostało pokazane, że TCS dla niektórych drobin wieloatomowych można wyznaczyć na podstawie wyników TCS dla drobin o prostszej budowie lub ich fragmentów.
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237Np Mössbauer effect study on NpFeAsO
PublikacjaWe report 237Np Mössbauer measurements on NpFeAsO. The Np atoms were found to occupy only one crystallographic site. The value of the isomer shift (δ ∼ 9.1 mm s−1 versus NpAl2) indicates a 5f4 electronic configuration (Np3+ ions). The magnetic ordering of the Np sublattice below 60 K is established and the saturated ordered magnetic moment is determined to be 1.73μB at 3.6 K. The unique set of hyperfine parameters exclude a modulated...
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Substituent effects on ^15N NMR chemical shifts in selected N-alkylthiohydroxamic acids. A comparative study
PublikacjaNa podstawie widm 15N NMR przeanalizowano wpływy podstawników wybranych kwasów tiohydroksamowych na przesunięcia chemiczne N-15. Analiza porównawcza z przesunięciami chemicznymi strukturalnie podobnych amidów, tioamidów i kwasów hydroksamowych pozwoliła na stwierdzenie, że nie zatłoczenie steryczne a grupa N-OH jest odpowiedzialna za osłabienie efektów odsłaniających zarówno podstawników bezpośrednio związanych z atomem azotu jak...
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Calculation of adiabatic potentials of Li2
PublikacjaInformujemy o adiabatycznych krzywych energii potencjalnej cząsteczki litu. Nasze krzywe są stabelowane według odległości międzyatomowej od 3,2 a0 do 88a0. Porównujemy nasze wyniki teoretyczne z wynikami obliczonymi przez innych autorów oraz krzywymi energii potencjalnej wyprowadzonymi z eksperymentów. W naszym podejściu używamy metody konfiguracji wzajemnego oddziaływania, gdzie tylko elektrony walencyjne atomu Li są traktowane...
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Inhibition of impurities formation in the synthesis of N-alkyltheobromines stimulated by microwave irradiation. Cationic and anionic response of membrane electrodes
PublikacjaN-Alkyltheobromine (1-9) derivatives were obtained by reacting theobromine with appropriate alkyl halide under microwave irradiation at 100-150 W and by conventional synthesis. Formation of by-products of oxygen atom alkylation and 1-N-alkyltheobromine ring opening were considered. The presented compounds 1-5 have been studied as ion carriers in ion-selective membrane electrodes. Selectivity of these membranes was studied towards...
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Electron Scattering on X(CH3)4 Molecules: Applicability of Simple Additivity Rule and Role of Methylation
PublikacjaTo investigate influence of target methylation (substitution of a hydrogen atom by methyl group) on electron-collision processes we compare absolute total cross sections for XH4 and X(CH3)4 molecules, where X is Si and Ge, respectively. We also compare experimental TCSs energy dependencies with estimated data obtained using simple formula and TCSs for methyl group and those for SiH4 and GeH4. Electron-scattering TCSs for mentioned...
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Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + Ud,p Calculations
PublikacjaThis work presents extensive theoretical studies focused on the mixed ion-electron transport in cubic strontium titanate (STO). A new approach to the description of this difficult system was developed within the framework of linear-scaling Kohn–Sham density functional theory, as realized in the ONETEP program. The description we present is free of any empirical parameters and relies on the Hubbard U and Hund’s J corrections applied...
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The accretion of the new ice layer on the surface of hexagonal ice crystal and the influence of the local electric field on this process
PublikacjaThe process of creation of a new layer of ice on the basal plane and on the prism plane of a hexagonal ice crystal is analyzed. It is demonstrated that the ordering of water molecules in the already existing crystal affects the freezing. On the basal plane, when the orientations of water molecules in the ice block are random, the arrangement of the new layer in a cubic manner is observed more frequently — approximately 1.7 times...
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The supramolecular organization of self-assembling chlorosomal bacteriochlorophyll c, d, or e mimics
PublikacjaBacteriochlorophylls (BChls) c, d, and e are the main light-harvesting pigments of green photosynthetic bacteria that self-assemble into nanostructures within the chlorosomes forming the most efficient antennas of photosynthetic organisms. All previous models of the chlorosomal antennae, which are quite controversially discussed because no single crystals could be grown so far from these organelles, involve a strong hydrogen-bonding...
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The Role of Electron Transfer in the Fragmentation of Phenyl and Cyclohexyl Boronic Acids
PublikacjaIn this study, novel measurements of negative ion formation in neutral potassium-neutral boronic acid collisions are reported in electron transfer experiments. The fragmentation pattern of phenylboronic acid is comprehensively investigated for a wide range of collision energies, i.e., from 10 to 1000 eV in the laboratory frame, allowing some of the most relevant dissociation channels to be probed. These studies were performed in...
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GC-FID determination of C2-C4 aliphatic monocarboxylic acids in aqueous samples preceded by solvent extraction
PublikacjaEkstrakcja za pomocą eteru metylo-tert-butylowego (MTBE) została wykorzystana do izolacji krótkołańcuchowych alkanowych kwasów monokarboksylowych (2-4 atomy węgla w cząsteczce) z próbek o matrycy wodnej. Całkowita wydajność dwukrotnej ekstrakcji z próbek wodnych kwasów: octowego, propionowego i masłowego wynosiła odpowiednio ok. 55% , ok. 90% i ponad 90%. Wydajności ekstrakcji są porównywalne z wartościami uzyskiwanymi w przypadku...
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Charge transfer and formation of complexes in the He+ collisions with the furan molecules
PublikacjaCharge transfer and formation of the collision complexes have been studied experimentally in fragmentation of the furan molecules in collisions with He+ cations. The excited atomic and diatomic fragments of furan have been identified using collision-induced luminescence spectroscopy. Charge transfer ionization of the furan molecules has been observed in production of helium atoms in the excited 1s4d 1D2, 3D1,2,3 states. The fragmentation...
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Optoelectronic system for investigation of cvd diamond/DLC layers growth
PublikacjaDevelopment of the optoelectronic system for non-invasive monitoring of diamond/DLC (Diamond-Like-Carbon) thin films growth during μPA ECR CVD (Microwave Plasma Assisted Electron Cyclotron Resonance Chemical Vapour Deposition) process is described. The system uses multi-point Optical Emission Spectroscopy (OES) and long-working-distance Raman spectroscopy. Dissociation of H2 molecules, excitation and ionization of hydrogen atoms...
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Configurational and Conformational Preferences in Stereoselective Acylations of N-Methyl-1,3-diaminopropane with Acyl Chlorides
PublikacjaEvidence for a stereoinduction profile of the reaction of N-methyl-1,3-diaminopropane with acyl chlorides was provided. A possibility to engage in intramol. CH2···HN and Cl···H-N interactions and the proton migration process to the methylamino group leads to the E secondary amides carrying the N···H+···N or N-H···N bridges, that show unusual spectroscopic images. Empirical relations between the ΔδC chem. shift differences,...
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Synthesis and Spectroscopic Properties of New Bis-tetrazoles
PublikacjaSyntheses of N,N'-phenyltetrazole podands link with aliphatic chains containing oxygen, nitrogen and sulphur atoms, are described. The complexing properties of these compounds towards metal cations (Fe2+, Cu2+, Zn2+, Co2+, Ni2+) were investigated by absorption and infrared spectroscopy. The UV-Vis titrations were performed to estimate the stability constant values of the respective complexes with Cu2+ ion. Changes in UV-Vis absorption...
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Low-energy interactions related to atmospheric and extreme conditions
PublikacjaThis Topical Issue, entitled “Low-Energy Interactions Related to Atmospheric and Extreme Conditions”, showcases a collection of eighteen articles that reported recent theoretical and experimental findings pertaining to the following topics: – low-energy interactions of charged particles (electrons [1–7], protons [8], positrons [9]), and photons [10] with atoms and molecules of biological [1–4,7,8], astrochemical [10], industrial,...
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Cross section calculations for electron scattering from platinum chemotherapeutic compounds
PublikacjaCross section for electron impact ionization of carboplatin, C6H12N2O4Pt, and oxaliplatin, C8H14N2O4Pt, have been calculated within binary-encounter-Bethe model for energies from the ionization threshold up to 5000 eV. Cross section for elastic electron scattering from carboplatin and oxaliplatin molecules have also been derived using independent atom method (IAM) and additivity rule for collision energies ranging from 50 eV to...
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Reactivity of triphosphinoboranes towards H3B·SMe2: access to derivatives of boraphosphacycloalkanes with diverse substituents
PublikacjaTriphosphinoboranes activated the B–H bond in the BH3 molecule without any catalysts at room temperature. Hydroboration reactions led to boraphosphacyloalkanes with diverse structures. The outcomes of reactions depend on the size of the phosphanyl substituent on the boron atom of the parent triphosphinoborane, where derivatives of boraphosphacyclobutane and boraphosphacyclohexane were obtained. Furthermore, the precursor of triphosphinoboranes,...
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Testing interaction models by using x-ray absorption spectroscopy: solid Pb
PublikacjaPraca prezentuje zastosowanie metody EXAFS jako narzędzia do testowania potencjałów oddziaływań międzyatomowych używanych w symulacjach dynamiczno-molekularnych na przykładzie czystego ołowiu w fazie stałej (od temperatury pokojowej do temperatury topnienia). Testowaniu poddano następujące potencjały: dwuciałowy empiryczny potencjał Dzugutova, Larssona i Ebbsjo (DLE), potencjał ciasnego wiązania (TB) i potencjał w modelu osadzonego...
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Saccharides
PublikacjaSaccharides are widely distributed in nature as the major component of fruits and vegetables (primarily monosaccharides), milk and malt (mainly disaccharides), and grains (mostly polysaccharides). They are an important source of energy, structural material, as well as flavor and taste factors. Molecules of this class of compounds contain mainly carbon, hydrogen, and oxygen atoms; however, most natural saccha- rides do not have...
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Inner-shell fragmentation of molecules into neutral fragments in high-Rydberg states induced by soft X-ray excitation with pulsed-field ionization
PublikacjaIn the present communication, we will show the results of measurements probing the production of neutral high-Rydberg fragments at the K edges of the molecules containing oxygen and nitrogen atoms. The experiments were performed at the Gas Phase beamline of the Elettra synchrotron radiation laboratory (Trieste, Italy), exploiting a combined soft X-ray excitation with pulsed-field ionization and ion time-of-flight (TOF) spectrometry...
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Dual-wavelength polarimeter application in investigations of the optical activity of a langasite crystal
PublikacjaA method of high accuracy polarimetry, which includes optical activity measurements systematic errors, was realized with dual-wavelength polarimeter for two wavelengths of 635 and 650 nm. Simultaneous measurements with neighboring wavelengths significantly improved the data processing, by increasing the amount of data to eliminate the systematic errors. For langasite crystal La3Ga5SiO14 we measured temperature dependence of the...
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Novel 1,2,3-Triazole Derivatives as Mimics of Steroidal System—Synthesis, Crystal Structures Determination, Hirshfeld Surfaces Analysis and Molecular Docking
PublikacjaHerein, we present the synthesis and crystal structures determination of five 4-(1-phenyl-1H-1,2,3-triazol-4-yl)phenol derivatives containing halogen atoms, 6a–e, which may be used as an excellent mimic of steroids in the drug development process. Good quality crystals obtained for all of the synthesized compounds allowed the analysis of their molecular structures. Subsequently, the determined crystal structures were used to calculate...
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Preparation and characterisation of visible light responsive iodine doped TiO2 electrodes
PublikacjaPraca przedstawia charakterystykę domieszkowanego jodem ditlenku tytanu (I-TiO2) otrzymanego na drodze hydrotermicznej syntezy, gdzie prekursor stanowiły komplesy tytanu (IV) z ligandami zawierającymi atom jodu. Struktura nowego materiału została opisana za pomocą technik XPS, XRD, UV-vis i FT-IR-ATR. Badania te potwierdziły, że otrzymany proszek I-TiO2 ma zmniejszoną przerwę energetyczną. Praca prezentuje również badania elektrochemiczne...
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(Di-tert-butylmethylphosphane)(η2-di-tert-butylphosphanylphosphinidene)(triphenylphosphane)platinum(0)
PublikacjaStruktura krystaliczna tytułowego związku, [(Ph3P)(tBu2PMe)Pt(η2-tBu2PP)], zawiera cztery cząsteczki w części niezależnej nieznacznie różniące się konformacjami. Odległości P-P w ligandzie tBu2PP są zbliżone dla wszystkich czterech cząsteczek [2.0661(13)-2.0678(13)A˚]. Odległości te, wskazują na wielokrotny charakter wiązania P-P w ligandzie tBu2PP. Atom platyny w kompleksie wykazuje koordynację płaską kwadratową. Prezentowana...
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The ONETEP linear-scaling density functional theory program
PublikacjaWe present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...
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The properties of reduced Bi-Ge-O glasses for thermoelectric devices
PublikacjaThe bismuth-germanate glasses have been investigated to examine their applicability for thermoelectric devices. In order to increase their electrical conductivity, the 25Bi2O3–75GeO2 glass samples have been reduced at 340-380°C for 10 hours in hydrogen. It has been shown that such heat treatment in H2 leads to the reduction of metal ions Bi3+ and Ge4+ into neutral atoms and the formation of metal grains both in an amorphous glass...
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Dehydrogenation in electron-induced dissociative ionization of pyridine molecule
PublikacjaThe electron-impact dissociative ionization of pyridine has been investigated using mass spectrometry. Thirty-two well-resolved mass peaks have been identified in the cation mass spectra and assigned to the most likely ionic molecular fragments. The new sixteen ionic fragments' appearance energies have been determined, and sixteen others remeasured. The total cross-section for electron-impact ionization of pyridine has been measured...
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Elimination and migration of hydrogen in the vacuum-ultraviolet photodissociation of pyridine molecules
PublikacjaElimination of the excited hydrogen atoms H(n), n = 4–7, and hydrogen migration in formation of the excited NH(A 3Π) free radicals in the photodissociation of pyridine, C5H5N, molecules have been studied over the 17.5–70 eV photon energy range. In the measurements the photon-induced fluorescence spectroscopy technique has been applied. Both fragments are produced through excitation of pyridine molecules into higher-lying superexcited...
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Di-{bis(tri-tert-butoxysilanethiolato-S)(dimethylformamide-O)cadmium(II)}-μ-trans-1,2-di-4-pyridylethene-κ2N:N'
PublikacjaW przypadku tytułowego związku di-{bis(tri-tert-butoksysilanotiolano-S)(dimetylformamid-O)kadm(II)}-μ-trans-1,2-di-4-pirydyloeten [Cd(C12H27O3SSi)4(C3H7NO)2(C12H10N2)], centralny atom kadmu jest skoordynowany z czterema atomami donorowymi, tworząc rdzeń typu CdNOS2. Jest to pierwszy kompleks Cd(II) o tego typu centrum i ze względu na obecność dwóch reszt tiolanowych, N- i O-donora może on służyć za model centrum katalitycznego...
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Structural Variety of Cobalt(II), Nickel(II), Zinc(II), and Cadmium(II) Complexes with 4,4′-Azopyridine: Synthesis, Structure and Luminescence Properties
PublikacjaSelf-assembled bi- and polymetallic complexes of CoII, NiII, ZnII, and CdII were obtained by the reaction of 4,4′-azopyridine (azpy) with metal tri-tert-butoxysilanethiolates (Co, 1; Cd, 2), acetylacetonates (Ni, 3; Zn, 4), and acetates (Cd, 5). All compounds were characterized by single-crystal X-ray structure analysis, elemental analysis, FTIR spectroscopy, and thermogravimetry. Complexes 1, 2 and 4, 5 exhibit diverse structural...
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Application of spectroscopy to the measurement of blood parameters
PublikacjaSpectroscopy is the study of formation and interpretation of the spectra arising from the interactions of all types of radiation on matter, understood as a collection of atoms and molecules. This is a very important department of optics which gives us many opportunities to measure various parameters such as material blood parameters. Among the diseases that are associated significantly with changes in rheological properties of...
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Novel Diazocrowns with Pyrrole Residue as Lead(II) Colorimetric Probes
PublikacjaNovel 18- and 23-membered diazomacrocycles were obtained with satisfactory yields by diazocoupling of aromatic diamines with pyrrole in reactions carried under high dilution conditions. X-ray structure of macrocycle bearing five carbon atoms linkage was determined and described. Compounds were characterized as chromogenic heavy metal ions receptors. Selective color and spectral response for lead(II) was found in acetonitrile and...
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Collision-induced luminescence spectra of pyridine bombarded by 1000 eV He+ cations
PublikacjaHere we show collision-induced luminescence spectra measured for collisions of the He+cations with thearomatic six-membered ring of the pyridine molecule (C5H5N). Distinct emission bands due to the CH(A2Δ→X2Πr;B2Σ+→X2Πr;C2Σ+→X2Πr), CN(B2Σ+→X2Σ+), C2(d3Πg→a3Πu), and NH(A3Π→X3Σ−) transitions, aswell as atomic H, He, and C lines have been observed. Apart from the He atoms, all the emitters arise from thefragmentation of the pyridine...
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Divulging the anti-acetylcholinesterase activity of Colletotrichum lentis strain KU1 extract as sustainable AChE active site inhibitors
PublikacjaAlzheimer’s disease (AD), also called senile dementia is a neurodegenerative disease seen commonly in the elderly and is characterised by the formation of β-amyloid plaques and neurofbrillary tangles (NFT). Though a complete understanding of the disease is lacking, recent studies showed the role of the enzyme acetylcholinesterase (AChE) in pathogenesis. Finding new lead compounds from natural sources has always been a quest for...
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Nanoparticles: Taking a Unique Position in Medicine
PublikacjaThe human nature of curiosity, wonder, and ingenuity date back to the age of humankind. In parallel with our history of civilization, interest in scientific approaches to unravel mechanisms underlying natural phenomena has been developing. Recent years have witnessed unprecedented growth in research in the area of pharmaceuticals and medicine. The optimism that nanotechnology (NT) applied to medicine and drugs is taking serious...
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Study of the atomic structure and morphology of the Pt3Co nanocatalyst
PublikacjaThe local structure and chemical disorder of a commercially available Pt3Co nanocatalyst supported on high surface area carbon were investigated. High-quality XAFS spectra were collected at the ELETTRA synchrotron XAFS 11.1 beamline. XAFS spectra analysis have been performed accounting for the reduction of the coordination number and degeneracy of three-body configurations, resulting from transmission electron microscopy (TEM)...
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Manganese(II) tri-tert-butoxysilanethiolate complexes with imidazole based coligands. A neutral complex with four independent ligands and MNOS2 core (M=Mn) related to the liver alcohol dehydrogenase catalytic center (M=Zn)
PublikacjaReakcja silanotiolanu manganu(II) z imidazolem oraz dwiema jego metylowymi pochodnymi prowadzi do uzyskania kompleksów heteroleptycznych o różnym typie. Gdy do syntez wykorzystano 2-metyloimidazol uzyskano związek zawierający w komórce elementarnej dwie różniące się od siebie cząsteczki, powiązane wiązaniami wodorowymi typu N-H…S. W jednej z tych molekuł centralny atom manganu jest skoordynowany z czterema ligandami: dwoma podstawnikami...
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Analytical eco-scale for assessing the greenness of analytical procedures
PublikacjaWe propose the analytical eco-scale as a novel comprehensive approach to evaluating the greenness of analytical methodology. It is based on assigning penalty points to parameters of an analytical process that are not in agreement with the ideal green analysis. This approach compares different parameters and different steps of the analytical process. Traditional green chemistry metrics 9e.g. Atom Economy, E-factor and Reaction Mass...
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Efficient synthesis and antifungal investigation of nucleosides’ quaternary ammonium salt derivatives
PublikacjaQuaternary ammonium salts are a group of compounds with diverse biological properties, the most important of which are their antiviral, antibacterial, and antifungal activities. The quaternization reactions of 5'-O-tosyl derivatives of uridine and thymidine with triethylamine, trimethylamine, 4-(N ,N -dimethylamino)pyridine, 2-methylpyridine, and pyridine are described in this article. Two of the synthesized compounds are exceptional...
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Micro-cracking pattern recognition of hybrid CNTs/GNPs cement pastes under three-point bending loading using acoustic emission technique
PublikacjaThe generation of microcracks has an important influence on the behaviour of concrete structures. In this study, the acoustic emission (AE) technique was used to investigate the fracture phenomena and micro-cracking behavior of hybrid carbon nanotubes (CNTs, the 1-D allotrope of carbon atoms) and graphene nanoplatelets (GNPs, 2D monolayer of sp2-hybridized carbon atoms), cement composites under three-point bending loading. In...
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Binuclear Co(II), Zn(II) and Cd(II) tri-tert-butoxysilanethiolates. Synthesis, crystal structure and spectroscopic studies.
PublikacjaA series of Co(II), Zn(II) and Cd(II) complexes have been synthesized in reaction of respective metal tri-tert-butoxysilanethiolates with pyrazine 1 and 2 and 1,2-bis(2-pyridyl)ethylene 3–5. All compounds have been characterized by single-crystal X-ray structure determination, elemental analysis, FT-IR and thermogravimetry. Obtained complexes are bimetallic with the formula of [M{SSi(OtBu)3}2(μ-L)]2 and metal ions bridged by N,N′-spacer....
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A spectroscopic study of the cis/trans-isomers of penta-2,4-dienoic acid attached to gold nanoclusters
PublikacjaIn this theoretical work, we present a spectroscopic analysis of the cis/trans-isomers of a molecular switch, penta-2,4-dienoic acid, attached to gold clusters of different size (1, 2 and 20 gold atoms). We have simulated 4 different spectroscopic techniques: Infrared spectroscopy, normal Raman scattering, absorption spectra and resonance Raman scattering. We discuss how the position and the conformation of the molecule determine...