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Tytuł:
Mössbauer Study of a Reduction Process in Iron Azaporphyrins
Autorzy:
Kaczmarzyk, T.
Jackowski, T.
Dziliński, K.
Kania, L.
Powiązania:
https://bibliotekanauki.pl/articles/1808101.pdf
Data publikacji:
2009-03
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
33.15.-e
Opis:
Electronic structure of the Fe(II)- and Fe(I)-complexes of mono- and diazaporphyrins studied by the Mössbauer spectroscopy is considered in this paper. It was found that in the presence of tetrahydrofuran molecules, the electron configuration of Fe(II) ions in the studied complexes corresponds to the intermediate spin state (S = 1) and the complexation of tetrahydrofuran solvent does not change this state. Interaction of tetrahydrofuran solvent with Fe(I)-azaporphyrins does not influence the electronic structure of Fe(I) ions coordinated to the porphyrin ligand, either. Electron configuration of Fe(I) ions in Fe(I)-octaethylporphyrins and Fe(I)-azaporphyrins is the same: ($d_{xy})^{2}(d_{xz},d_{yz})^{4}(d_{z}^2)^{1}$. The aza substitution is reflected in the values of the Mössbauer parameters. Increasing number of nitrogen atoms at meso positions causes the increase in the quadrupole splittings within the range 1.49-2.24 mm/s for the Fe(II) complexes and within the range 1.35-1.85 mm/s for the Fe(I)-porphyrins. Values of the isomer shifts are decreased from 0.51 to 41 mm/s for the same sequence of the Fe(II) complexes. For the Fe(I) reduced forms the isomer shifts are nearly constant and equal to about 0.37 mm/s. The Mössbauer results are discussed in association with EPR data for Fe(I)-porphyrins.
Źródło:
Acta Physica Polonica A; 2009, 115, 3; 656-659
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Stable and Unstable Rovibrational States of a Molecule
Autorzy:
Konarski, J.
Powiązania:
https://bibliotekanauki.pl/articles/2011057.pdf
Data publikacji:
1999-09
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
33.15.-e
33.15.Dj
33.15.Mt
Opis:
Stability of motions for different potential functions describing vibrational motions of rotating molecule has been discussed. It was shown that an equilibrium position for nonrotating r$\text{}_{0}$ and rotating r$\text{}_{J}$ molecules for almost all the examined potentials is a node, but for the molecule described by the soft body model a critical value of rotation quantum number J$\text{}_{c}$ occurs above which r$\text{}_{0}$ is a saddle point, and the stable motion may occur only around r$\text{}_{J}$.
Źródło:
Acta Physica Polonica A; 1999, 96, 3-4; 353-357
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Conformation-Dependent Photophysics of Bifunctional Hydrogen Bond Donor/Acceptor Molecules
Autorzy:
Kijak, M.
Petkova, I.
Toczek, M.
Wiosna-Sałyga, G.
Zielińska, A.
Herbich, J.
Thummel, R.
Waluk, J.
Powiązania:
https://bibliotekanauki.pl/articles/1814016.pdf
Data publikacji:
2007-12
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
33.15.-e
02.70.-c
Opis:
A series of heteroazaaromatic molecules possessing both a hydrogen bond donor and acceptor groups linked by a single bond was studied using electronic absorption and fluorescence techniques, combined with quantum-chemical calculations. Fluorescence lifetimes and quantum yields strongly depend on the solvent. Double exponential decays are observed in alcohols. This was interpreted in terms of alcohol-induced syn-anti rotamerization in the ground electronic state. The driving force for the conformational change is provided by two factors: (a) solvent polarity increase; (b) the formation of two separate hydrogen bonds in the anti species. In the syn structure, formation of cyclic hydrogen bonds leads to rapid depopulation of the lowest excited singlet state via two competing mechanisms: proton transfer and enhanced internal conversion. The experimental results are rationalized by calculations which include specific and nonspecific solvent effects.
Źródło:
Acta Physica Polonica A; 2007, 112, S; S-105-S-120
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
The C$\text{}^{1}$Σ$\text{}^{+}$ State of KLi Studied by Polarisation Labelling Spectroscopy Technique
Autorzy:
Grochola, A.
Kowalczyk, P.
Jastrzębski, W.
Crozet, P.
Ross, A. J.
Powiązania:
https://bibliotekanauki.pl/articles/2035622.pdf
Data publikacji:
2002-12
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
33.20.Kf
33.15.-e
34.20.Cf
Opis:
The polarisation labelling spectroscopy method is applied to study the C$\text{}^{1}$Σ$\text{}^{+}$← X$\text{}^{1}$ Σ$\text{}^{+}$ band system of the KLi molecule. Rotationally resolved polarisation spectra are observed in the spectral range of 17150-20350 cm$\text{}^{-1}$. A set of Dunham coefficients describes the C$\text{}^{1}$Σ$\text{}^{+}$ state to 95% of its potential well depth, and the potential curve is constructed by the Rydberg-Klein-Rees procedure. The molecular parameters deduced from this work are compared with theoretical calculations.
Źródło:
Acta Physica Polonica A; 2002, 102, 6; 729-738
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
High-Pressure Study of Ion-Molecule Reactions in the Mixture of Carbon Tetrafluoride and Argon
Autorzy:
Bederski, K.
Powiązania:
https://bibliotekanauki.pl/articles/1400465.pdf
Data publikacji:
2013-05
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
07.75.+h
82.30.Fi
33.15.-e
Opis:
Charge-exchange ion-molecule reactions of $Ar^+$ ions with $CF_4$ have been studied in the pressure range 1.33-39.99 Pa. A quadrupole mass spectrometer with a high-pressure ion source has been used for measuring gaseous ion-molecule reactions in the mixture of 1% $CF_4$ and 99% Ar. The fractional abundance $I_i//\sum I_i$ of the observed $CF_3^+$, $CF_2^+$ and argon ions has been determined as a function of the gas mixture pressure (at the values of the repeller electrode potentials $V_{R}$ ranging from 2 to 10 V).
Źródło:
Acta Physica Polonica A; 2013, 123, 5; 896-898
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Investigation of the Spin-Orbit Perturbation of the 6¹Π State in KLi Molecule
Autorzy:
Jastrzebski, W.
Kowalczyk, P.
Powiązania:
https://bibliotekanauki.pl/articles/1812037.pdf
Data publikacji:
2008-10
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
33.15.-e
33.20.Vq
31.50.Df
31.50.Gh
Opis:
Strong perturbation in the 6¹Π state of the ³⁹K⁷Li molecule is analysed. The perturbing state is identified as 3³∆ on the basis of experimental observations aided by comparison with recent theoretical calculations. Possibilities of accessing triplet states of KLi via the 6¹Π∼ 3³∆ perturbation are discussed.
Źródło:
Acta Physica Polonica A; 2008, 114, 4; 731-738
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Photoinduced Electron Transfer in Jet Cooled Molecular Complexes
Autorzy:
Piuzzi, F.
Uridat, D.
Dimicoli, I.
Mons, M.
Tramer, A.
LeBarbu, K.
Lahmani, F.
Zehnacker-Rentien, A.
Powiązania:
https://bibliotekanauki.pl/articles/1994237.pdf
Data publikacji:
1999-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.50.+w
32.30.-r
33.15.-e
33.20.-t
Opis:
Exciplex and excimer formation have been probed in several jet cooled complexes using mass selective two-photon ionisation and fluorescence excitation spectroscopy as well as ground state depletion spectroscopy (hole burning): (i) In the anthracene-dimethyl-ortho-toluidine system, it has been found that the ionisation step takes place with a much higher efficiency from the charge transfer state responsible for the exciplex emission than from the locally excited state giving rise to the resonant fluorescence. (ii) The dimer, trimer, and higher clusters of anthracene all show only excimer emission. When compared to the dimer, the trimer exhibits a peculiar behaviour (structured fluorescence excitation and hole burning spectra, short lifetime and low ionisation efficiency) which has been related to a significant locally excited character of the initially prepared state of the species excited state. (iii) The influence of an intermolecular hydrogen bond on the electron transfer process has been studied in the 2,2,2-trifluoro-1-(9-anthryl)ethanol- dimethylaniline system. A threshold for exciplex formation higher than in the case of the anthracene-dimethylaniline complex is observed.
Źródło:
Acta Physica Polonica A; 1999, 95, 1; 121-135
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Study of Adsorption Properties on Lithium Doped Activated Carbon Materials
Autorzy:
Łoś, S.
Duclaux, L.
Letellier, M.
Azaïs, P.
Powiązania:
https://bibliotekanauki.pl/articles/2043641.pdf
Data publikacji:
2005-08
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
84.60.-h
33.15.-e
76.30.-v
79.60.-i
Opis:
A volumetric method was applied to study an adsorption coefficient of hydrogen molecules in a gas phase on super activated carbon surface. The investigations were focused on getting the best possible materials for the energy storage. Several treatments on raw samples were used to improve adsorption properties. The biggest capacities were obtained after high temperature treatment at reduced atmosphere. The adsorption coefficient at 77 K and 2 MPa amounts to 3.158 wt%. The charge transfer between lithium and carbon surface groups via the doping reaction enhanced the energy of adsorption. It was also found that there is a gradual decrease in the adsorbed amount of H$\text{}_{2}$ molecules due to occupation active sites by lithium ions.
Źródło:
Acta Physica Polonica A; 2005, 108, 2; 371-377
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Identification of structural and spectral features of 2-amino 4-chlorobenzoic acid and 4-amino 2-chlorobenzoic acid: A comparative experimental and DFT study
Autorzy:
Kaya Kinaytürk, N.
Oturak, H.
Powiązania:
https://bibliotekanauki.pl/articles/1065713.pdf
Data publikacji:
2016-07
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.E
33.20.Lg
33.20.Ea
Opis:
The structure and spectroscopic data of the molecules in the ground state were calculated using density functional theory employing B3LYP/6-311++G(d,p) basis set. The dipol moment, linear polarizability and first hyperpolarizability values were also computed using the same basis set. A study on the electronic properties, such as HOMO-LUMO energies, were performed by time-dependent density functional theory approach. A detailed description of spectroscopic behaviour of compounds was given based on the comparison of experimental data and theoretical computations.
Źródło:
Acta Physica Polonica A; 2016, 130, 1; 276-281
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Structure and Vibrational Studies of ±1-(1H-Benzoimidazol-2-YL) Ethanol, Using DFT Method
Autorzy:
Oturak, H.
Kaya Kinaytürk, N.
Şahın, G.
Powiązania:
https://bibliotekanauki.pl/articles/1402488.pdf
Data publikacji:
2015-08
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
33.20.Tp
31.15.A-
31.15.E-
Opis:
In this study, conformational analysis and quantum chemical calculations of ±1-(1H-Benzoimidazol-2-YL) Ethanol were carried out. The geometric structure, infrared intensities, UV-VIS spectrum, HOMO-LUMO energies, $\text{}^1H$ and $\text{}^{13}C$ nuclear magnetic resonance (NMR) chemical shifts were calculated by using the density functional method (DFT/B3LYP) with 6-311++G(d,p) basis set. The vibrational studies were interpreted in terms of potential energy distribution (PED). Finally, calculated values were compared with the experimental ones.
Źródło:
Acta Physica Polonica A; 2015, 128, 2B; B-417-B-421
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Experimental and Quantum Chemical Calculations of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile
Autorzy:
Oturak, H.
Kaya Kinaytürk, N.
Topuz, M.
Kutlu, N.
Kaynaker, E.
Talıp, P.
Sert, Y.
Powiązania:
https://bibliotekanauki.pl/articles/1031126.pdf
Data publikacji:
2017-09
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.E-
33.20.Ea
33.20.Tp
33.20.Fb
33.20.Lg
33.20.Bx
Opis:
Vibrational frequencies of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile were calculated using density functional (DFT/B3YLP) method with 6-311++G(d,p) basis set by Gaussian 09. The assignments of the vibrational frequencies have been done by potential energy distribution analysis, using VEDA 4 software. The density functional theory and time dependent density functional theory methods have been used to study the electronic properties of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile. Isotropic chemical shifts were calculated using the gauge-invariant atomic orbital method. All computed spectroscopic properties were compared with experimental ones. The simulated spectra of the molecule show excellent agreement with the experimental spectra.
Źródło:
Acta Physica Polonica A; 2017, 132, 3; 1192-1199
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Structural and Spectroscopic Characterization of 1-(5-Bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one: An Analysis of Electronic and NLO Properties
Autorzy:
Tamer, Ö.
Avcı, D.
Atalay, Y.
Powiązania:
https://bibliotekanauki.pl/articles/1204951.pdf
Data publikacji:
2014-08
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.E-
33.20.Ea
33.20.Lg
42.65.-k
67.80.Jd
Opis:
The molecular structure of 1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one with $C_{13}H_8BrNO_3S$ empirical formula was simulated using B3LYP and CAM-B3LYP levels of density functional theory. After BTNP was optimized on the ground state, its characterization was enhanced via IR, NMR and UV-vis spectroscopies. Conformational analysis was performed based on B3LYP level so as to find the stable conformers of BTNP. Electronic transitions were calculated, and the important contributions from the molecular orbitals to the electronic transitions were investigated. HOMO and LUMO energies were calculated, and obtained energies displayed that charge transfer occurs in BTNP. It was displayed that BTNP is an efficient NLO material due to the coplanar of phenyl-nitro group and carbonyl group. NBO analysis also proved that charge transfer, conjugative interactions and intramolecular hydrogen bonding interactions occur through BTNP.
Źródło:
Acta Physica Polonica A; 2014, 126, 3; 679-687
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Theoretical Investigation of N-Methyl-N-(4-nitrobenzylidene) pyrazine-2-carbohydrazide: Conformational Study, NBO Analysis, Molecular Structure and NMR Spectra
Autorzy:
Günay, N.
Tamer, Ö.
Kuzalic, D.
Avcı, D.
Atalay, Y.
Powiązania:
https://bibliotekanauki.pl/articles/1398702.pdf
Data publikacji:
2015-03
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.A-
31.15.ae
31.15.E-
33.25.+k
31.50.Bc
Opis:
The crystal structure determination of the methylated pyrazine-2-carbohydrazide derivative, namely N-methyl-N'-(4-nitrobenzylidene)pyrazine-2-carbohydrazide were optimized to obtain its molecular geometric structure and electronic structures at the Hartree-Fock and density functional theory levels (B3LYP) with 6-311G(d,p) and 6-311++G(d,p) basis sets, using Gaussian 09W programme. The $\text{}^{1}H$ and $\text{}^{13}C$ nuclear magnetic resonance chemical shifts of the title molecule were calculated by using the gauge independent atomic orbital, continuous set of gauge transformations and individual gauges for atoms in molecules methods and were also compared with experimental values. The electronic properties high occupied and low unoccupied molecular orbitals energies were calculated and analyzed. Potential energy surface scan, natural population analysis and Mulliken atomic charges were investigated using theoretical calculations. A detailed molecular picture and intermolecular interactions arising from hyperconjugative interactions and charge delocalization of the molecule were analyzed using natural bond orbital analysis.
Źródło:
Acta Physica Polonica A; 2015, 127, 3; 701-710
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Theoretical studies of molecular structures, infrared spectra, NBO and NLO properties of some novel 5-arylazo-6-hydroxy-4-phenyl-3-cyano-2-pyridone dyes
Autorzy:
Esme, A.
Sagdinc, S.
Powiązania:
https://bibliotekanauki.pl/articles/1058854.pdf
Data publikacji:
2016-12
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.E-
33.20.Ea
31.50.Bc
42.65.-k
Opis:
The optimized geometrical structures, infrared spectra, molecular electrostatic potential, natural bond orbital and nonlinear optical properties of 5-phenylazo-6-hydroxy-4-phenyl-3-cyano-2-pyridoine (1) and 5-(4-bromophenylazo)-6-hydroxy-4-phenyl-3-cyano-2-pyridoine (2) dyes with a detailed study on the azo-hydrazone tautomerism in the ground state have been investigated by density functional theory using B3LYP functional with 6-31G(d,p) basis set. Vibrational modes are assigned with the help of vibrational energy distribution analysis program. Highest occupied molecular orbital and lowest unoccupied molecular orbital energies of the (1) and (2) compounds with azo and hydrazone forms were calculated with the same method and basis set. Molecular parameters like global hardness (η), global softness (σ) and electronegativity (χ) were calculated with the results obtained from the highest occupied and lowest unoccupied molecular orbital energies. Nonlinear optical parameters (mean polarizability (⟨α⟩), the anisotropy of the polarizability (⟨Δα⟩) and the mean first-order hyperpolarizability (⟨β⟩)) of the title compounds were investigated theoretically. The atomic charges, electronic exchange interaction, and charge delocalization of the molecules have been studied by natural bond orbital analysis.
Źródło:
Acta Physica Polonica A; 2016, 130, 6; 1273-1287
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
IINS, FT-IR and DFT Study of the Internal Dynamics of $[4-apyH][SbCl_4]$
Autorzy:
Hołderna-Natkaniec, K.
Natkaniec, I.
Mikuli, E.
Swiergiel, J.
Khavryutchenko, V.
Jakubas, R.
Powiązania:
https://bibliotekanauki.pl/articles/1813168.pdf
Data publikacji:
2008-04
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
78.70.Nx
33.20.Ea
77.84.-s
31.15.E-
Opis:
A combination of infrared and inelastic incoherent neutron scattering spectroscopies with the density functional theory and semi-empirical calculations was applied to propose an assignment of the vibrational spectra of 4-aminopyridine chloroantimonate(IV).
Źródło:
Acta Physica Polonica A; 2008, 113, 4; 1117-1130
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Wyświetlanie 1-15 z 16

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