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  • 1
    Electronic Resource
    Electronic Resource
    All electron density functional study of neutral and ionic polybromine clusters (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 1833-1844 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The structural and electronic properties of homoatomic chains consisting of up to five Br-atoms are studied by means of the linear combination of Gaussian-type orbitals–local spin density method including nonlocal corrections to the exchange and correlation energy. A highly flexible basis set is used and the effects of introducing additional diffuse basis functions are examined. By comparison of the results for atomic Br and Br2 with those from very accurate correlated ab initio calculations the quality of the present method is established. Based on these results neutral and singly charged Br3, Br4 and Br5 are investigated, for which very few accurate data exist in literature. Geometries, harmonic vibrational frequencies, ionization potentials, electron affinities and charge distributions are reported and found in satisfactory agreement with available experimental data. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476759
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  • 2
    Electronic Resource
    Electronic Resource
    Über die Bestimmung der Richtung von Übergangsmomenten in länglichen Molekülen aus Messungen des IR-Dichroismus, 1. Mitt.: Grundlegende theoretische Behandlung (1971)
    Springer
    Monatshefte für Chemie 102 (1971), S. 1782-1788 
    Details
    ISSN: 1434-4475
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Es wird eine allgemeine Beziehung zwischen dem dichroitischen Verhältnis, dem Ausmaß der Orientierung und dem Winkel zwischen der Richtung des Übergangsmomentes und der Molekül-Längsachse abgeleitet. Mit dieser Beziehung ist es prinzipiell möglich, auch bei nicht vollständiger Orientierung der Moleküle eine genaue Bestimmung der Richtung von Übergangsmomenten vorzunehmen.
    Notes: Abstract A general relation between dichroic ratio, degree of orientation and the angle between direction of transition moment and longitudinal axis of the molecule is derived. By this relation it will be possible in prineiple to determine exactly the direction of transition moments even when the molecules of the sample are only partially oriented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00905652
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  • 3
    Electronic Resource
    Electronic Resource
    Über die Bestimmung der Richtung von Übergangsmomenten in länglichen Molekülen aus Messungen des IR-Dichroismus, 2. Mitt.: (1971)
    Springer
    Monatshefte für Chemie 102 (1971), S. 1789-1796 
    Details
    ISSN: 1434-4475
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Ausgehend von einer ModellvorstellungKratkys über die Bewegung stäbchenförmiger Teilchen beim Dehnen des sie umgebenden Mediums werden zwei Methoden zur Orientierung von Molekülen behandelt: 1. Einbetten der Moleküle in Kunststoffolien und Dehnen der Folien. 2. Bei Makromolekülen: Aufstreichen von Gallerten der Moleküle auf Folien und Dehnen der Folien. Es werden Beziehungen zwischen dem Dehnungsverhältnis und dem Ausmaß der Orientierung abgeleitet, die eine genaue Berechnung der Richtung von Übergangsmomenten ermöglichen.
    Notes: Abstract Starting from a hypothesis developed byKratky about the motion of rod-like particles when the surrounding medium is extended, two methods for orientation of molecules will be treated: 1. Embedding of the molecules in plastic foils and stretching the foils. 2. For macromolecules: Spreading of jellies of the molecules to the foils and stretching the foils. Relations between extension ratio and degree of orientation could be derived allowing to determine exactly the direction of transition moments.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00905653
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  • 4
    Electronic Resource
    Electronic Resource
    Über die Bestimmung der Richtung von Übergangsmomenten in länglichen Molekülen aus Messungen des IR-Dichroismus, 3. Mitt.: (1971)
    Springer
    Monatshefte für Chemie 102 (1971), S. 1797-1805 
    Details
    ISSN: 1434-4475
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Es wurde an 4-Dimethylaminoazobenzol der Dichroismus der N=N-Valenzbande sowie an α-Poly-γ-Benzyl-L-glutamat der Dichroismus der NH-Valenzbande, der Amid I-Bande und der Amid II-Bande gemessen. Aus den Meßwerten konnten mit den in der ersten und zweiten Mitteilung1 abgeleiteten Beziehungen die Richtungen der Übergangsmomente berechnet werden. Die Ergebnisse zeigen eine ausgezeichnete Übereinstimmung mit den theoret. Werten.
    Notes: Abstract The dichroism of the ν-N=N band in p-dimethyl-amino-azobenzene and of the ν-NH band, the amid I band and the amid II band in α-poly-γ-benzyl-L-glutamate has been measured. By the relations derived in the first and second communication1 directions of the transition moments could be calculated. The results are in excellent agreement with theoretical values.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00905654
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  • 5
    Electronic Resource
    Electronic Resource
    Über die Bestimmung der Richtung von Übergangsmomenten aus Messungen des IR-Dichroismus, 4. Mitt.: Untersuchungen an Lösungen von α-Poly-γ-benzyl-l-glutamat, die durch ein elektrisches Feld orientiert sind (1971)
    Springer
    Monatshefte für Chemie 102 (1971), S. 1516-1525 
    Details
    ISSN: 1434-4475
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Es wird für Moleküle, die ein permanentes Dipolmoment besitzen, eine Beziehung zwischen der elektrischen Feldstärke und dem Ausmaß der Orientierung abgeleitet, die es erlaubt, aus Messungen des dichroitischen Verhältnisses die Richtungen von Übergangsmomenten zu berechnen. Die Methode wird mit der NH-Valenzbande und der Amid I-Bande von α-Poly-γ-benzyl-l-glutamat erprobt. Die Ergebnisse zeigen eine gute Überein-stimmung mit Werten, die aus der Literatur bekannt sind.
    Notes: Abstract A relation between electric field-strength and degree of orientation for molecules possessing a permanent dipole moment is derived to permit the calculation of the direction of transition moments from dichroic ratio. The method is tested with the ν-NH band and the amid I band of α-poly-γ-benzyl-l-glutamate. The results are in good agreement with values from literature.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00917207
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  • 6
    Electronic Resource
    Electronic Resource
    Der Reaktionsmechanismus der allgemeinen Säure-Basen-Katalyse der Mutarotation der Glucose, 11. Mitt.: Die Aktivierungsgrößen der durch schweres Wasser katalysierten Glucose-Mutarotation (1966)
    Springer
    Monatshefte für Chemie 97 (1966), S. 866-868 
    Details
    ISSN: 1434-4475
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Abstract The free enthalpy of activation, the enthalpy of activation and the entropy of activation of the reaction between α-glucose and deuterium oxide have been determined, and compared with those of the corresponding reaction with water and the mechanism of activation of this catalysis elucidated.
    Notes: Zusammenfassung Es wurden dieEyringschen Aktivierungsgrößen der α-Glucose-Deuteriumoxid-Reaktion ermittelt, mit denen der entsprechenden Reaktion mit leichtem Wasser verglichen und der Aktivierungsvorgang dieser Katalyse erschlossen.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00932762
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  • 7
    Electronic Resource
    Electronic Resource
    Über die Bestimmung der Richtung von Übergangsmomenten in länglichen Molekülen aus Messungen des IR-Dichroismus, 7. Mitt. Kritische Untersuchungen zum Orientierungsgrad von Molekülen in gestreckten Polymeren (1979)
    Springer
    Monatshefte für Chemie 110 (1979), S. 1441-1447 
    Details
    ISSN: 1434-4475
    Keywords: 3-Indoles ; IR-Dichroism ; Molecular orientation ; Stretched polymers ; Terephthalo nitrile
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The dichroism of thev-NH band in carbazole, 3-indoleacetic acid, 3-indolepropionic acid, 3-indolebutyric acid and of thev-CN band in terephthalonitrile—all embeded in polyethylene foils—has been measured. The specimens were prepared in an extruder by melting polyethylene together with the compounds. By the aid of a recently derived improved relation between extention ratio of the foils and degree of orientation (containing a parameter molecular length/molecular diameter1) which is applicable also to molecules with small linear extention, directions of transition moments could be calculated in excellent agreement with theoretical values. It is necessary however to perform the measurements on bands from non-crystalline regions of the embeded molecules.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00938299
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  • 8
    Electronic Resource
    Electronic Resource
    Über die Bestimmung der Richtung von Übergangsmomenten in länglichen Molekülen aus Messungen des IR-Dichroismus, 6. Mitt. Zur Berechnung des Orientierungsgrades von Molekülen in gestreckten Polymeren (1979)
    Springer
    Monatshefte für Chemie 110 (1979), S. 1435-1440 
    Details
    ISSN: 1434-4475
    Keywords: IR-Dichroism ; Molecular Orientation ; Stretched polymers
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract In a former publication a relation was derived to calculate degrees of orientation of oblong molecules in stretched polymer foils from the extention ratio of the foils, basing on a hypothesis byKratky about the motion of rod-like particles when the surrounding medium is extended. The motion is suggested to be similar to the motion of the space diagonal of a cuboid being extended at constant volume, independent of molecular shape. The results are in good agreement with experiments as long as the linear extention of the molecules is large. A modified calculation method described in this paper takes into account a parameter molecular length/molecular diameter and is applicable also to molecules with small linear extention.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00938298
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  • 9
    Electronic Resource
    Electronic Resource
    Darstllung und Eigenschaften von Cyclopentasilan (1975)
    Springer
    Monatshefte für Chemie 106 (1975), S. 503-512 
    Details
    ISSN: 1434-4475
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The first known cyclosilane Si5H10 is yielded by the reaction of Si5Br10 with LiAlH4. The cyclic Si5Br10 results at the reaction of the known Si5 ph 10 with HBr and is the first known representative of the class of cyclic silicon bromides too. Si5H10 and Si5Br10 are characterized and their properties are described. A detailed mass spectroscopic investigation shown an interesting fragmentation into Si 5 + -particle.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01150532
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  • 10
    Electronic Resource
    Electronic Resource
    Zur Reaktion von Halogenwasserstoffen mit Phenyldisilanen (1975)
    Springer
    Monatshefte für Chemie 106 (1975), S. 887-892 
    Details
    ISSN: 1434-4475
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The removal of phenyl groups from disilane derivatives with HCl and HBr to form silicon-halogen bonds has been studied in a variety of methylphenyldisilanes to establish the possible range of application. Besides the preparation of several new compounds, a convenient method is described for the synthesis of certain disilane derivatives which have until now been accessible only with difficulty.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00900868
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