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1
Content available remote Potencjały jonizacji oraz powinowactwo elektronowe [Beta]-podstawionych nitroetenów w świetle obliczeń DFT
Mikulska M., Barański A.
Czasopismo Techniczne. Chemia
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2010
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R. 107, z. 1-Ch
205-213
PL
Wytypowano metodę DFT pozwalającą na uzyskanie zadawalającego przybliżenia parametrów geometrycznych oraz potencjałów jonizacji i powinowactwa elektronowego nitroetenu. Wyprowadzono równania korelacyjne umożliwiające oszacowanie wartości IP i EA [Beta]-podstawionych nitroetenów w oparciu o obliczone za pomocą algorytmów B3LYP/6-31G(d) i OVGF/6-31G(d) wartości energii FMO.
EN
The DFT method was found to be the best for satisfactory approximation of geometrical parameters and the ionization potentials and electron affinity of nitroethene. A correlation equations were derived for estimation of the IP and EA values of [Beta]-substituted nitroethenes on the basis of FMO energy values obtained from B3LYP/6-31G (d) and OVGF/6-31G (d) algorithms.
2
Content available remote Methacryloyl functionalized hydrazones as hole-transporting materials for electrophotography
Budreckiene R., Andruleviciute V., Buika G., Grazulevicius J. V., Jankauskas V., Grazuleviciene V.
Materials Science Poland
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2009
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Vol. 27, No. 1
61--72
EN
Syntheses and thermal, optical as well as photoelectrical properties of carbazolyl-, triphenylaminoand 2-hydroxy-4-diethylaminophenyl-based hydrazones with reactive methacryloyl groups have been reported. All the synthesized materials form glasses with glass transition temperatures ranging from 9 to 50 °C. They absorb electromagnetic radiation in the 250-440 nm range. Ionization potentials of the amorphous films of the synthesized materials, established by electron photoemission technique range from 5.20 to 5.71 eV. The lowest ionization potential and the best charge transport properties were observed for 2-(methacryloyl)oxy-4-diethylaminophenyl-1-carbaldehyde N,N-diphenylhydrazone. Time-of-flight hole mobilities in its 50% solid solution in bisphenol Z polycarbonate reach 10-5 cm2/(Vos) at high electric fields.
3
Theoretical Study of Ionization Potential and Electron Affinity of Different Isomers of Pyridone
Ma H. K., Zhang S. F., Zhou Z. Y., Su C. F., Zhao S. L., Wang W. J.
Polish Journal of Chemistry
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2008
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Vol. 82, nr 8
1611-1611
EN
The adiabatic (vertical) ionization potential (IP) and valence electron affinity (EA) of gaseous pyridone have been determined with HF method and three DFT methods: B3LYP, B3P86 and B3PW91 at 6-311++G(d,p) and 6-311++G(2d,2p) ba sis sets. IPs and EAs of pyridone in solutions have been calculated at the B3LYP/6-311++G(d,p) basis set. IPs and EAs of four isomers of pyridone are both positive values. The IPs in solutions are smaller than the results in the gaseous phase and decrease with the in crease of dielectric permittivities in solutions. This finding indicates that the cationic states in solutions are more stable than those in the gaseous phase. All the EAs are negative in the gaseous phase, indicating that the an ionic states are unstable with respect to the electron autodetachment, both adiabatically and vertically.
4
Theoretical Determinations of Ionization Potential and Electron Affinity of Gaseous alfa-Alanine
Lu J., Zhu S., Zhou Z., Wu Q., Zhao G.
Polish Journal of Chemistry
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2006
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Vol. 80, nr 3
471-481
EN
Adiabatic (vertical) ionization potential (IP) and valence electron affinity (EA) of gaseous alfa-alanine have been determined by density functional theory (B3LYP), ab initio Hartree-Fock (HF) calculations and ab initio third order algebraic diagrammatic construction [ADC(3)] Green function method with the 6-311++G** and 6-311G** basis sets, respectively. Eighteen possible conformers of alfa-alanine and its charged states have been optimized, employing density functional theory (B3LYP) with 6-311++G** and 6-311G** basis sets, respectively. In the gas phase, the IPs of all alfa-alanine calculated have positive values and all the EAs are negative, except for VEA2 (+0.555 eV) of 6A, which indicates that all anions except for 6A- are unstable with respect to electron autodetachment vertically and adiabatically. All kinds of chemical quantities, associated with the IP and EA, such as electronegativity, chemical potential, chemical hardness, and chemical softness, have also been determined. Finally, we also report the infrared spectrum frequencies and vibrational modes for neutral states of alfa-alanine 1A, 2A, 3A, 5A and their optimized cationic and anionic states in seven highest frequency regions, and analyzed the relationship between the vibrational frequencies when receiving or donating an electron.
5
Content available remote 100 Years of Work Function
Hałas S.
Materials Science Poland
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2006
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Vol. 24, No. 4
951--966
EN
This paper traces early inquires on the nature of the work function (WF). Much attention was paid to the papers published by Einstein (1905), Richardson (1901), Jentzsch (1908), Debye (1910), Schottky (1914) and Langmuir (1916). Those authors assumed that the image force, introduced already by Thomson for macroscopic bodies, may be the main reason for the barrier at the metal surface. The formula derived by Schottky (1914) is still used for calculation of the lowering of the surface barrier in presence of an external electric field. In further development of surface physics, however, much emphasis was paid to the role of a dipole layer. However, at the end of 20th century the idea of the image potential as the main contribution to WF was restored by Brodie (1995) and subsequently improved by Halas and Durakiewicz (1998). In these theories a distance d from which the image force can be integrated is found from the uncertainty principle and from the length of spontaneous metallic plasma polarization, respectively. The last approach has appeared to be very useful in calculation of WF of conducting compounds and ionization potentials of metallic clusters.
6
UV Photoelectron Spectroscopy Studies of the Diazaxylylenes Generated from Amino(hydroxymethyl)pyridines
Chrostowska A., Sotiropoulos J., Pfister-Guillouzo G., Wojciechowski K.
Polish Journal of Chemistry
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2003
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Vol. 77 / nr 5
535-545
EN
Diazaxylylenes generated by 1,4-elimination of water from amino(hydroxymethyl)pyridines under flash vacuum thermolysis (FVT) conditions can be directly studied by the UV-photoelectron spectroscopy (UV-PES). The elimination of water from these compounds starts at 450_C and is completed at 500-550_C. The interpretation of UV-photoelectron spectra was supported by Density Functional Theory studies
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