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  • 1
    Electronic Resource
    Electronic Resource
    Phosphorus-substituted nitroxides. 3. Hyperconjugative ability of carbon-phosphorus bonds in five-membered ring nitroxides (1978)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 82 (1978), S. 1742-1744 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100504a016
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  • 2
    Electronic Resource
    Electronic Resource
    Electrochemical and ESR characterization of the redox behavior of bis[tris(trimethylsilyl)methyl]diphosphene, (Me3Si)3CP:PC(SiMe3)3 (TsiP:PTsi) (1986)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 108 (1986), S. 3130-3132 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00271a067
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  • 3
    Electronic Resource
    Electronic Resource
    Structure électronique du furanne méthode L.C.A. O. améliorée (1964)
    Springer
    Theoretical chemistry accounts 2 (1964), S. 125-133 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Die verbesserte L.C.A.O.-Theorie wird auf Furan angewandt. Die große Elektronegativitätsdifferenz zwischen den an den σ-Bindungen zwischen Sauerstoff und Kohlenstoff beteiligten Orbitalen erfordert die Einführung einer gegenseitigen Deformation dieser Orbitale. Um diese Deformation zu beschreiben, werden ungleiche effektive Kernladungen für die π- und σ-Orbitale benützt. Die erhaltenen Ergebnisse für das Dipolmoment, die N → V-Übergänge, die Ionisationsenergie und die Reaktivität stimmen ausgezeichnet mit der Erfahrung überein.
    Abstract: Abstract The improved L.C.A.O. theory is applied to furan. The large difference of electronegativity between the atomic orbitals which compose the σ-bond between oxygen and carbon necessitates the introduction of the mutual deformation of these orbitals. For the description of this deformation we use different effective nuclear charges for the π and σ orbitals. The results we got for the dipole moment, for the N → V transition energies, ionisation energy and chemical reactivity are in excellent agreement with experiment.
    Notes: Résumé La théorie L.C.A.O. améliorée est appliquée à l'étude du furanne. La grande différence d'électronégativité entre les orbitales atomiques entrant dans les liaisons σ entre les atomes d'oxygène et de carbone nécessite l'introduction d'une déformation réciproque de ces orbitales. Pour décrire cette déformation, on utilise des charges effectives différentes pour les orbitales π et σ. Les résultats obtenus pour le moment dipolaire, l'énergie des transitions N → V, l'énergie d'ionisation et la réactivité chimique, sont en excellent accord avec l'expérience.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00526579
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  • 4
    Electronic Resource
    Electronic Resource
    Influence des charges nucléaires effectives σ et π sur les calculs LCAO-MO-SCF-π (1971)
    Springer
    Theoretical chemistry accounts 21 (1971), S. 191-198 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Application of the LCAO-MO-SCF-π method to conjugated hydrocarbons leads with the effective nuclear Slater's charges, ZeffΠ = Zeffσ = 3.25 to electronic transitions higher than experimental ones by about 50%. We show that in the case of all trans linear polyenes and fulvene, one may obtain satisfying results by the same method, without any reference to experience, by taking ZeffΠ = 3.0 Zeffσ = 3.55. There the effective nuclear charges are near of these of the valence state of carbon V 41s2t1t2t32ptz:ZeffΠ = 2.971 Zeffσ = 3.382 [10].
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00530217
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  • 5
    Electronic Resource
    Electronic Resource
    Méthode directe de calcul des effets d'écran dans les atomes (1968)
    Springer
    Theoretical chemistry accounts 11 (1968), S. 59-74 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Résumé Les règles expérimentales de Slater donnent la contribution élémentaire S ab de chaque électron à la constante d'écran globale σ a(nl) . Une méthode directe de calcul des constantes d'écran élémentaire S ab est proposée. Les résultats obtenus pour les élements de la deuxième ligne du tableau périodique, montrent parfois une divergence avec ceux de Slater en ce qui concerne les constantes élémentaires S ab , mais les constantes globales σ a(nl) sont équivalentes.
    Abstract: Zusammenfassung Die von Slater empirisch gewonnenen Regeln geben den elementaren Beitrag S ab jedes Elektrones zur Gesamtabschirmkonstante σ a(nl) an. Eine direkte Methode zur Berechnung der elementaren Abschirmkonstanten S ab wird vorgeschlagen. Die den Elementen der zweiten Reihe des periodischen Systems entsprechenden Ergebnisse weichen manchmal von den Slaterschen in bezug auf die elementaren Konstanten S ab ab, doch sind die Gesamtkonstanten σ a(al) Äquivalent.
    Notes: Abstract The experimental Slater's rules indicate the elementary S ab contribution of each electron to the whole shielding constant σ a(nl) . A straightforward way of calculating the elementary shielding constants S ab is described. According to this method, the results obtained for the elements of the second line of periodic system, are sometimes different of those found by Slater as regards the elementary shielding constants S ab , but the whole shielding constants σ a(nl) are equivalent.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00526069
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  • 6
    Electronic Resource
    Electronic Resource
    Energie des systèmes H2, HHe+ et LiH (1972)
    Springer
    Theoretical chemistry accounts 26 (1972), S. 187-193 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The ground state and first electronic transitions energies are calculated by the OMSCF method for H2, HHe+ and LiH. The basis consists in a Slater type orbitals of atoms and in a product of these. First transition energies are improved in comparison with minimal basis.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00526547
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  • 7
    Electronic Resource
    Electronic Resource
    Interactions Intramolécularies - XVIIPartie XVI cf. Réf. 1. Ce mémoire constitue une partie de la thèse de Doctorat ès-Sciences Physiques, soutenue par G. Pouzard devant l'Université de Provence (nº CNRS A.O 6610). Calcul des constantes de couplage en RMN du cyclohexane et de cyclohexanes substitués. Comparaison des méthodes de Pople et Santry et des perturbations finies (1973)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 5 (1973), S. 209-214 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Proton-proton 3J, 4J and 5J NMR coupling constants have been calculated for cyclohexane and monosubstituted cyclohexane conformers (substitiuents: Li, CH3, OH, F) by the two methods mentioned. Comparing the two methods on the basis of group theory, we show the necessity to use the second. The results from this method are compared with those of the literature.
    Notes: Les constantes de couplage RMN 3J, 4J et 5J entre protons ont été calculées par les deux méthodes citées, pour le cyclohexane et pour les conformères de ses dérivés monosubstitués (substituants: Li, CH3, OH, F). La comparaison des deux méthodes sur la base de la théorie des groupes met en évidence la nécessité d'utiliser la méthode des perturbations finies dont les résultats sont confrontés avec les données expérimentales de la littérature.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270050502
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