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  • 11
    Electronic Resource
    Electronic Resource
    Molecular orbital study of some heterocycles containing nitrogen and sulphur (1966)
    Springer
    Theoretical chemistry accounts 5 (1966), S. 401-405 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Es wurde eine systematische HMO-Studie von 1, 2, 5-Thiadiazol (I), 2, 1, 3-Benzothiadiazol (II) und dem kürzlich synthetisierten Naphto-[2, 3-c]-1, 2, 5-thiadiazol (III) durchgeführt. Die HMO -Berechnung der Stabilität und Reaktivität ist in Übereinstimmung mit den experimentellen Ergebnissen. Theoretische Bindungslängen für (I) und (II) und Spindichten für (II) sind ebenfalls in Übereinstimmung mit den Experimenten, Bindungslängen und Spindichten für (III) werden vorausgesagt.
    Abstract: Résumé Utilisant la méthode des orbitales moléculaires de Hückel (HMO) nous avons étudié systématiquement les 1, 2, 5-thiadiazole (I), 2, 1, 3-benzothiadiazole (II) et le naphto [2, 3-c] 1, 2, 5 thiadiazole (III) récemment synthétisé. La stabilité et la réactivité de ces molécules, telles que la théorie les prédit, sont en bon accord avec les données expérimentales. Les longueurs des liaisons de (I) et (II) sont connues et sont en bon accord avec la théorie. Les densités de spin calculées pour l'anion radicalaire de (II) sont en bon accord avec l'expérience. On prédit les longueurs de liaison et la réactivité de (III) ainsi que les densités de spin de son anion radicalaire.
    Notes: Abstract A systematic study of 1, 2, 5-Thiadiazole (I), 2, 1, 3-Benzothiadiazole (II) and the recently synthesised Naphtho[2, 3-c]-1, 2, 5 thiadiazole (III) has been made using the Hückel molecular orbital theory (HMO). Stability and reactivity of these molecules as predicted by HMO calculations are in agreement with experimental observations. For (I) and (II) bond lengths are known and excellent agreement with theory has been shown. Spin densities calculated for the radical anion of (II) are in good agreement with experimental data. Bond lengths in (III) and its reactivity as well as the spin densities for its radical anion are predicted.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00527042
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  • 12
    Electronic Resource
    Electronic Resource
    Simple electrostatic models for vibrating unsymmetrical triatomic molecules and triatomic ions (1978)
    Springer
    Theoretical chemistry accounts 49 (1978), S. 1-11 
    Details
    ISSN: 1432-2234
    Keywords: Bond charge model ; Unsymmetric triatomic molecules
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Bond charge, point-dipole models are used to derive simple universal relations,K θθ=0.0435 (K11 K 22)1/2 −0.0086 (K 11 + K 22), andK θθ = 0.11 (K 11 K 22)1/2 −0.0055 (K 11 +K 22), between the bond stretching force constantsK 11 andK 22 and bond bending force constantK θθ for linear and bent unsymmetrical triatomic molecules respectively. The relations are shown to be approximately valid for a number of molecules. An extension of the models to include charged species (ions) in triatomic molecules is also presented and tested, giving good results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00552733
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  • 13
    Electronic Resource
    Electronic Resource
    The floating spherical gaussian orbital model and shape of B2H5 ion (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 435-440 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The FSGO model has been used to make ab initio calculations of the geometry of B2H5+ ion. The results indicate that the acetylenic structure has the lowest energy (-43.881 a.u.) and the planar structure has the highest energy (-43.838 a.u.). The energy of the non-symmetric structure is only slightly higher (-43.879 a.u.) than that of the acetylenic one. Results of CNDO/2 calculations reported here also predict the acetylenic structure to be the most stable one.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110307
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  • 14
    Electronic Resource
    Electronic Resource
    Floating spherical gaussian orbital model study of some organometallic systems. I. LiCH3, HBeCH3, and CH3BeCH3 (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 13 (1978), S. 529-536 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The floating spherical Gaussian orbital method has been used to study the equilibrium geometries and electronic structures of some organometallic systems like LiCH3, HBeCH3, and CH3BeCH3. The predicted geometries are in good agreement with other theoretical estimates and available experimental results. Electron transfer values from carbon to metal atom and bond energies of Li—C and Be—C bonds are estimated and discussed. The wave functions obtained here have also been used to predict the electron momentum distributions and Compton profiles for LiCH3, HBeCH3, and CH3BeCH3.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560130407
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  • 15
    Electronic Resource
    Electronic Resource
    Spin density distributions in some fluorinated radical cations (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 215-222 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A theoretical study of π-electron spin density distributions has been made for a series of fluoro-substituted hydrocarbon radical cations using unrestricted Hartree-Fock theory. Although some of the predicted proton splittings are not in very good agreement with experiment, the overall agreement with experiment can be passed as fairly satisfactory considering the approximate nature of the theory used. The experimental fluorine splittings can be well predicted by using a one-parameter relationship between the isotropic fluorine splitting (aF) and the π-electron spin density (ρCC) on the attached carbon. It has been further shown that both ρCC and the proportionality constant (Qeff) in the linear relation, are fairly insensitive to the parameter choice.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070207
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  • 16
    Electronic Resource
    Electronic Resource
    Floating spherical Gaussian orbital model study of some hydrogen-bridged systems: LiBeH3, LiBH4, LiCH5, and BeBH5 (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 907-914 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The floating spherical Gaussian orbital (FSGO) method has been used to study the equilibrium geometries and electronic structures of some hydrogen-bridged systems containing lithium, beryllium, boron, and carbon. The predicted geometries are in good agreement with other theoretical estimates. The binding energies for these hydrogen-bridged systems are estimated and discussed. The FSGO total energies (EFSGO), for all systems studied here, are found to be well correlated to nuclear-nuclear repulsion (Vnn) and nuclear-electron attraction (Vne) terms by a relation of the type EFSGO =\documentclass{article}\pagestyle{empty}\begin{document}$ {\textstyle{3 \over 7}} $\end{document} (2 Vnn + Vne).
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560170506
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  • 17
    Electronic Resource
    Electronic Resource
    A non-local pseudopotential in the FSGO model: Study of some organometallic systems (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 39 (1991), S. 115-121 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A non-local core pseudopotential has been used in the framework of floating spherical Gaussian orbital (FSGO) model to study the equilibrium geometries and valence electronic structures of some organolithium and organoberyllium systems. The calculated equilibrium geometries, heats of hydrogenation, average electric polarizabilities, and magnetic susceptibilities are in good agreement with the results of the all-electron FSGO model calculations. Valence electron wave functions obtained here have been used to predict the valence electron Compton profiles (CP) and electron momentum distributions (EMD) of the systems studied. A good correlation has been shown among the peak height of the CP (J(0)), valence electron energy (Ev), and number of valence electrons (Nv).
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560390111
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  • 18
    Electronic Resource
    Electronic Resource
    Activation hardness and cycloadditions of even linear polyenes (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 51 (1994), S. 99-103 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Modes of thermal and photochemical cycloaddition of even linear polyenes are examined using the simple concept of activation hardness. The results are in agreement with the well-known Woodward-Hoffman rules. [R.B. Woodward and R. Hoffmann, The Conservation of Orbital Symmetry (Academic Press, New York, 1989)]. © 1994 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560510205
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  • 19
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    Development of X-ray CCD camera based X-ray micro-CT system (2017)
    American Institute of Physics
    Details
    Publication Date: 2017-02-01
    Print ISSN: 0034-6748
    Electronic ISSN: 1089-7623
    Topics: Electrical Engineering, Measurement and Control Technology , Physics
    Published by American Institute of Physics
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  • 20
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    Photon-assisted carbon-hydrogen bond activation in a coordinated methoxy. A molecular orbital explanation (1985)
    American Chemical Society
    Details
    Publication Date: 1985-01-01
    Print ISSN: 0002-7863
    Electronic ISSN: 1520-5126
    Topics: Chemistry and Pharmacology
    Published by American Chemical Society
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