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    Wyświetlanie 1-3 z 3
    Tytuł:
    Microwave Synthesis, spectroscopic characterization and DFT investigation of 4-(4-(2-(4-substitutedphenyl)-4-oxothiazolidin-3-yl)benzyl)oxazolidin-2-one derivatives
    Autorzy:
    Rosy, P. Jacquline
    Kalyanasundaram, S.
    Santhanalakshmi, K.
    Muthukumar, S.
    Powiązania:
    https://bibliotekanauki.pl/articles/1182446.pdf
    Data publikacji:
    2017
    Wydawca:
    Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
    Tematy:
    2-arylthiazolidine
    FT-IR
    HOMO–LUMO
    hyperpolarizability
    Opis:
    A series of some novel 4-(4-(2-(4-substitutedphenyl)-4-oxothiazolidin-3-yl)benzyl)oxazolidin-2-one (6-10) derivatives were designed and synthesized under microwave irradiation. The synthesized compound was purified by crystallization using ethanol. The structure of the synthesized compound was assigned on the basis of the spectral data. IR spectrum showed the expected absorption frequencies and signals of this compound. To identify the stable structure, conformational analysis was performed using B3LYP/6-31 G(d,p) level of calculation. For the stable conformer the bond parameters were calculated by the same basis set. Results obtained at this level of theory were used for a detailed interpretation of the FT-IR spectra. The energy gap of the molecule was found using HOMO and LUMO calculation. Atomic charges of the carbon, nitrogen and oxygen were calculated using same level of calculations. The optimized geometric parameters and the theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data and with the results found in the literature.
    Źródło:
    World Scientific News; 2017, 69; 122-142
    2392-2192
    Pojawia się w:
    World Scientific News
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Synthesis, Geometry optimization, Mulliken, MEP, HOMO-LUMO and NLO properties of 2-aryl-3-(2,6-diisopropylphenyl)thiazolidin-4-one based on DFT calculations
    Autorzy:
    Rameshkumar, R.
    Santhi, N.
    Powiązania:
    https://bibliotekanauki.pl/articles/1178248.pdf
    Data publikacji:
    2018
    Wydawca:
    Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
    Tematy:
    FT-IR
    HOMO–LUMO
    Thiazolidin-4-one
    hyperpolarizability
    Opis:
    A novel compounds 2-(substitutedphenyl)-3-(2,6-diisopropylphenyl)thiazolidin-4-one (8-12) were synthesized and characterized with the aid of spectral techniques. The molecular geometry of synthesized compound was calculated in the ground state by density functional theory (DFT/B3LYP) using 6-31G(d,p) basis set. The Mulliken and MEP analyses confirm the reactive sites in the designed compounds. The calculated HOMO and LUMO energies were used to analyze the charge transfer within the molecule. The electrical dipole moment (μ) and first hyperpolarizability (βo) values have been computed using DFT/B3LYP method. The higher first order hyperpolarizability of 12 found to be 1.20 x10-30 esu indicating its use as non-linear optical (NLO) material.
    Źródło:
    World Scientific News; 2018, 91; 59-72
    2392-2192
    Pojawia się w:
    World Scientific News
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Synthesis of 2-(5-bromo-2-(2,2,2-trifluoroethoxy)phenyl)-5-aryl-1,3,4-oxadiazoles and their FT-IR, NMR, Mulliken, MEP, HOMO-LUMO and NLO
    Autorzy:
    Rajalakshmi, C.
    Santhi, N.
    Powiązania:
    https://bibliotekanauki.pl/articles/1177905.pdf
    Data publikacji:
    2018
    Wydawca:
    Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
    Tematy:
    1
    3
    4-oxadiazoles
    FT-IR
    HOMO–LUMO
    hyperpolarizability
    Opis:
    A series of novel 2-(5-bromo-2-(2,2,2-trifluoroethoxy)phenyl)-5-aryl-1,3,4-oxadiazole (3a-e) were synthesized and confirmed by spectral analyses. The optimized structure with their bonding aspects and vibrational frequencies of the same have been examined utilizing DFT-B3LYP technique with a basis set 6-31G(d,p). In the optimized structures of compounds 3a-e, the bond lengths and bond angles are in accord with their corresponding reported analogous. The vibrational frequencies resulted from experimental as well as theoretical are in well accord with each other. Furthermore, Mulliken charge and MEP analyses of the compound have been calculated in order to get insight into the compound. The quantum chemical descriptors such as HOMO and LUMO energies were used to analyze the charge transfer within the molecule. In addition, the results of polarizabilities, first order hyperpolarizabilities and dipole moment of title compounds imply that these could be utilized for the preparation of NLO crystals.
    Źródło:
    World Scientific News; 2018, 97; 80-98
    2392-2192
    Pojawia się w:
    World Scientific News
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-3 z 3

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