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1
Content available remote Theoretical studies of the interactions between emeraldine synthons and palladium atom
100%
Białek B.
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2005
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tom Vol. 10
13--17
EN
In this paper we present the results of theoretical investigation of the electronic structure of emeraldine (EM) synthons, which are benzoquinodiimine (BQD) and phenylenediamine (PPDA), and the changes of the structure caused by a contact with Pd atom. We have found that the interaction of Pd with the EM synthons does not alter much the molecules molecular structure, but influences n a large degree the position of the investigated systems frontier orbitals in energy scale.
2
The influence of the presence of high electric field on the nature of the interaction of hydrogen with nickel atoms and ions
100%
Białek B.
Electron Technology
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1998
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tom Vol. 31, No. 3/4
373-375
EN
The preliminary results of the quantum chemical calculations accomplished for NiH₂ and Ni⁺(H₂)n (n = 1,2,3,4,6) without and with the presence of an electric field of 2.5 V/A up to 4.0 V/Å are presented. The changes of the total and biding energies of the systems investigated are analyzed. The values of the dipole moment of Ni⁺H₂ in the electric field are given.
3
Content available remote Interaction of nitrogen dioxide free base phthalocyaninewith
100%
Białek B.
Optica Applicata
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2005
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tom Vol. 35, nr 3
323-328
EN
Quantum chemical ab initio method was used to investigate interactions between NO2 and H2Pc. Four possible sites for NO2 adsorption were considered. Full geometry optimisation together with frequency calculation was performed for the isolated molecules and the NO2-H2Pc complexes with the use of 6-31g(d,p) and minimal basis sets, respectively. Two stable and two transition states were found. The H2Pc molecular structure was found to be largely affected under the influence of NO2. It was found that for a certain chemisorption site H2Pc molecule might disintegrate and its building blocks could react with NO2 forming other species.
4
The electronic structure of the near surface region of iron(II) and copper(II) phthalocyanine thin films - a comparative experimental and theoretical study
100%
Białek B.
Prace Naukowe. Chemia / Wyższa Szkoła Pedagogiczna w Częstochowie
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1999
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tom Vol. 4
179--184
EN
The results of the electronic structure of near surface region of iron(II) and copper (II) phthalocyanine thin films carried out with both Photoemission Yield Spectroscopy (PYS) technique and ab initio calculation method are presented. A comparative analysis of the experimental and theoretical results is given. It is shown that the experimental values for the ionization potentials and work functions of the investigated materials may be compared with the calculated third and second occupied molecular energy levels, respectively.
PL
W pracy przedstawiono rezultaty badań struktury elektronowej obszaru powierzchniowego cienkich warstw ftalocyjanin żelaza(II) i miedzi(II) prowadzonych metodą spektroskopii wydajności kwantowej fotoemisji (PYS) i metodą obliczeniową ab initio. Przeprowadzono analizę porównawczą wyników doświadczalnych i teoretycznych. Stwierdzono, że wyznaczone drogą eksperymentalną wartości potencjału jonizacji wyjścia badanych materiałów odpowiadają obliczonym wartościom energii odpowiednio trzeciego i drugiego obsadzonego poziomu molekularnego.
5
Content available remote Coordination of CU(II) with morpholine derivative - structural and vibrational properties
63%
Białek B. , Giełzak-Koćwin K.
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2005
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tom Vol. 10
19-24
EN
Two new copper(II) complexes with general formula [Cu(etMorph)2ox] and [Cu2(etMorph)4ox](NO3)2, where etMorph = 4-(2-aminoethyl)morpholine, ox = oxalate, have been prepared by reacting Cu(NO3)2 3H2O with K2C2O4 H2O and etMorph in an aqueous solution in molar ratio 1 : 2 : 2, respectively. Solid crystal products were characterised by spectroscopic methods. Their crystal structures have not yet been determined, but on the basis of vibrational (FT-IR) spectral studies as well as quantum-chemical calculations we propose a possible geometry of the complexes.
6
Content available remote Finansowe skutki katastrof budowlanych i metody zapobiegania
63%
Konopka P. , Białek B.
Materiały Budowlane
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2007
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tom nr 9
54-56
7
On the electronic structure of some transition metal phthalocyanines
51%
Białek B. , Brągiel P. , Piasecki M.
Prace Naukowe. Chemia / Wyższa Szkoła Pedagogiczna w Częstochowie
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2001
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tom Vol. 5
115--121
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