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    Wyświetlanie 1-7 z 7
    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:
    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:
    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:
    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
    Tytuł:
    Molecular Reorientations οf N-n-Hexyltetrachlorophthalimide Studied by $\text{}^1H$ NMR
    Autorzy:
    Hołderna-Natkaniec, K.
    Jurga, K.
    Woźniak-Braszak, A.
    Walczak, A.
    Powiązania:
    https://bibliotekanauki.pl/articles/1538203.pdf
    Data publikacji:
    2010-04
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    07.05.Tp
    31.15.E-
    33.20.Ea
    64.70.K-
    76.60.-k
    Opis:
    The spin-lattice relaxation times $T_{1}$ and the second moment of $\text{}^{1}H$ NMR line have been employed to study the internal dynamics of protons of N-n-hexyl-tetra-chloro-phthali-mides in the temperature range 80-350 K. The model of internal reorientations has been proposed.
    Źródło:
    Acta Physica Polonica A; 2010, 117, 4; 537-548
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-7 z 7

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