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  • 1
    Electronic Resource
    Electronic Resource
    Sounds of two entrapped humpback whales (Megaptera novaeangliae) in Newfoundland (1979)
    Springer
    Marine biology 55 (1979), S. 151-155 
    Details
    ISSN: 1432-1793
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Abstract A wide variety of sounds were recorded from two entrapped humpback whales (Megaptera novaeangliae), a female and a male, in Newfoundland, Canada, during the summers of 1975 and 1976. The sounds included pulsed moans, moans, yups, cries, chirps and clicks. Comparisons are made between the sounds of the two whales (male and female). The most frequently produced sounds, pulsed moans and moans, are compared with similar sounds that compose part of the winter song. The sounds from the New-foundland whales were not put together into songs.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00397311
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  • 2
    Electronic Resource
    Electronic Resource
    Methylaluminium compounds (1970)
    Springer
    Theoretical chemistry accounts 17 (1970), S. 15-17 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Eine Untersuchung über die Elektronenstruktur von AlMe3 und Al2Me6 wurde mit Hilfe der SCMO Methode durchgeführt. Dabei wurden Basissätze mit 3s-, 3p- und 3d-Funktionen (kontrahiert und nicht kontrahiert) für Aluminiumatome benutzt und alle Valenzelektronen in die Rechnung eingeschlossen. Die Resultate werden mit denen für Methylaluminiumhybride verglichen.
    Abstract: Résumé Emploi de la méthode S.C.M.O. pour l'étude de la structure électronique de AlMe3 et Al2Me6. Les atomes d'aluminium sont traités avec des bases contenant les orbitales 3s, 3p et 3d (diffuses et contractées). Tous les électrons de valence sont introduits. Les résultats sont comparés avec ceux obtenus pour les hydrures de methylaluminium.
    Notes: Abstract A study of the electronic structures of AlMe3, and Al2Me6 has been made by the SCMO method. Basis sets including the 3s, 3p and 3d (diffuse and contracted) orbitals were employed for the aluminium atoms. The calculations included all valence electrons. The results are compared with those calculated for the methylaluminium hydrides.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00526760
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  • 3
    Electronic Resource
    Electronic Resource
    The electronic state of butadiene bonded to an iron tricarbonyl residue (1971)
    Springer
    Theoretical chemistry accounts 22 (1971), S. 299-303 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A theoretical study of tricarbonylbutadieneiron by the all valence electron SCFMO method is presented. The charge distribution on the butadiene group in the complex appears to correspond to a mixture of excited electronic states of the free molecule and this is found to be consistent both with the experimental geometry of the molecule and its reactions. The charge distribution shows that the iron atom assumes a negative charge in the complex and that this arises from the carbonyl carbon atoms. The bonding pattern of the molecule involves mainly the π electronic levels of butadiene, although the σ set are also somewhat perturbed When the Fe-diene distance is increased, the excited electronic states are retained in the organic moiety.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00530275
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  • 4
    Electronic Resource
    Electronic Resource
    The electronic structure of the silyl halides (1972)
    Springer
    Theoretical chemistry accounts 25 (1972), S. 396-399 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Calculations have been performed on the silyl and methyl halides, using the CNDO method and the photoelectron spectra of the silyl halides are interpreted from the results. Inclusion of d orbitals on silicon is found to be necessary so that the calculated ionisation potentials of silyl bromide and chloride are greater than the corresponding methyl compounds, in agreement with observation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00526572
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  • 5
    Electronic Resource
    Electronic Resource
    The electronic structures of some tetrazaborolines and dimethyltetrazadieneirontricarbonyl (1972)
    Springer
    Theoretical chemistry accounts 26 (1972), S. 237-248 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Für einige Δ 2-tetrazaborwasserstoff-Derivate wurden SCF-Rechnungen nach einem ab initio- und nach einem semiempirischen (CNDO)-Verfahren durchgeführt. Die erste Methode wurde angewandt, um den Grundzustand und die Eigenschaften der π-Elektronen im Ausgangsmolekül zu untersuchen. Die angeregten Zustände einiger am Boratom substituierter Derivate wurden semiempirisch unter Einschluß von Konfigurationenwechselwirkung berechnet, wobei gute Übereinstimmung mit den experimentellen Elektronenspektren erzielt wurde. Die Resultate wurden ebenfalls zur Unterscheidung verschiedener isomerer Derivate benutzt. Die Elektronenstruktur von zwei möglichen Geometrien des Dimethyltetrazadieneisentricarbonyl, in denen der N4-Rest mit einer σ-oder π-Bindung gebunden ist, wurde mit CNDO-Rechnungen untersucht. Es wurde gefunden, daß die stabilere Form σ-Bindungen zwischen den Stickstoffatomen und dem Eisenatom enthält.
    Notes: Abstract Self-consistent field calculations have been performed on some Δ 2 tetrazaborolines using both an ab initio and a semi-empirical (CNDO) approach. The first method was employed in order to examine completely the ground-state and the properties of the π-electrons in the parent molecule. The excited states of several boron-substituted derivatives of tetrazaboroline have also been calculated semi-empirically, including configuration interaction, and good agreement with the observed electronic absorption spectra was obtained. The results of the calculations were also invoked to distinguish between isomeric boron-substituted derivatives of tetrazaborolines. The electronic structures of two of the possible geometries of dimethyltetrazadieneirontricarbonyl, in which the N4 moiety is attached in a ‘σ’ or a ‘π’ fashion were examined by CNDO calculations and it was found that the more stable form involves σ bonding between the nitrogens and the iron atom.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00529309
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  • 6
    Electronic Resource
    Electronic Resource
    Investigation of the electronic structures of vinyl silicon compounds by the free electron method (1966)
    Springer
    Theoretical chemistry accounts 5 (1966), S. 69-73 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Me4Si2 (C2H3)2 und Me8Si4 (C2H3)2 wurden nach der MO-Methode des freien Elektronengases behandelt. Delokalisierung der Elektronen über die Si-Atome der Kette wird festgestellt. Die berechneten Spektren sind zufriedenstellend.
    Abstract: Résumé On a étudié par la méthode des orbitales moléculaires d'électrons libres avec antisymétrisation les composés Me4Si2(C2H3)2 et Me8Si4(C2H3)2. Il se produit une délocalisation électronique le long de toute la chaÎne par l'intermédiaire des atomes de silicium, et l'on peut rendre compte d'une manière satisfaisante des spectres électroniques.
    Notes: Abstract The two compounds, Me4Si2 (C2H3)2 and Me8Si2 (C2H3)2 have been studied by the anti-symmetrized free electron molecular orbital method. Electron delocalisation over the whole chain via the silicon atoms occurs and a satisfactory account of the electronic spectra may be obtained.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00527425
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  • 7
    Electronic Resource
    Electronic Resource
    Self-consistent molecular orbital calculations on organoboron compounds (1966)
    Springer
    Theoretical chemistry accounts 5 (1966), S. 215-221 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Die π-Elektronen-Strukturen von drei Dihalogenphenylboranen wurden mit der PPP-Methode untersucht. Beobachtete und berechnete Elektronenspektren stimmen recht gut überein.
    Abstract: Résumé On a étudié par la méthode de Pariser-Parr-Pople les structures électroniques π de trois dihalogénophenylboranes. L'accord entre les spectres électroniques observés et calculés est assez satisfaisant.
    Notes: Abstract The π electronic structures of three dihalogenophenylboranes have been investigated by the Pariser-Parr-Pople method. The agreement between the observed and calculated electronic spectra is quite good.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00526935
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  • 8
    Electronic Resource
    Electronic Resource
    Self-consistent molecular orbital calculations on organoboron compounds (1966)
    Springer
    Theoretical chemistry accounts 5 (1966), S. 222-235 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung π-Elektronen-Struktur und Spektren von Diphenylboranen werden mittels der PPP-Methode behandelt. Erst weitgehende Berücksichtigung von Konfigurationswechselwirkung führt zu hinreichender Übereinstimmung mit den beobachteten spektroskopischen Größen. Die Bedeutung der Verschiebung der elektronischen Banden von Phenyl- und Vinyl-Metall-Verbindungen wird diskutiert.
    Abstract: Résumé La méthode de Pariser-Parr-Pople L.C.A.O.-M.O.-S.C.F. a été utilisée pour étudier la structure électronique π et le spectre d'un certain nombre de diphenylboranes. Il a été nécessaire d'introduire une interaction de configurations étendue afin d'obtenir un accord satisfaisant entre les grandeurs spectroscopiques observées et calculées.
    Notes: Abstract The Pariser-Parr-Pople L.C.A.O.-M.O.-S.C.F. method has been used to investigate the π electronic structures and spectra of a number of diphenylboranes. It was found necessary to include extensive configurational interaction in the calculations in order to obtain satisfactory agreement between the observed and calculated spectroscopic quantities. The implications of the shifts in the electronic absorption bands stemming from π electron conjugation for other phenyl- and vinyl metallic compounds are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00526936
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  • 9
    Electronic Resource
    Electronic Resource
    Calculation of σ→π* and π→σ* transitions in vinylboranes (1968)
    Springer
    Theoretical chemistry accounts 9 (1968), S. 412-416 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Valenzelektronenrechnungen nach Pople-Segal-Santry wurden für Äthylen und Vinylborane durchgeführt. Danach hat der niedrigste angeregte Zustand von Äthylen π → σ *-Charakter, während die längstwellige UV-Bande der Vinylborane einem σ → π * -Übergang entspricht.
    Abstract: Résumé Calculs de l'énergie pour les états fondamentaux et excités σ et π de l'éthylène et des vinylboranes substitués. Utilisation de la méthode de Pople-Ségal-Santry. L'état excité le plus bas pour l'éthylène résulte d'une transition π → σ * , alors qu'il résulte d'une transition π → σ * pour les vinylboranes.
    Notes: Abstract Calculations are presented of the energies of the ground and excited σ and π electronic states of ethylene and substituted vinylboranes. The Pople-Segal-Santry method was employed throughout. It is concluded that the excited state of lowest energy in ethylene has π→σ * character whilst the lowest energy ultra-violet spectral bands of the latter compounds stem from σ→π * transitions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00526401
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  • 10
    Electronic Resource
    Electronic Resource
    Calculation of the U.V. Spectrum of p-disilylbenzene (1968)
    Springer
    Theoretical chemistry accounts 12 (1968), S. 427-430 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Das Elektronenspektrum des p-Disilylbenzols wurde nach der Pariser-Parr-Pople-Methode berechnet, um theoretische Methoden zu prüfen, die die d π-Orbitale des Siliziums berücksichtigen.
    Abstract: Résumé Le spectre électronique du p-disilylbenzène a été calculé par la méthode de Pariser-Parr-Pople afin d'éprouver l'inclusion dans la méthode des orbitales de type d π du silicium.
    Notes: Abstract The electronic spectrum of p-disilylbenzene has been calculated by the Pariser-Parr-Pople method in order to test theoretical methods of including the d π type orbitals of silicon.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00525920
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