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  • 1
    Electronic Resource
    Electronic Resource
    Spot test and spectrophotometric determination of some aromatic nitro compounds via theirπ-π complexes (1974)
    Springer
    Microchimica acta 62 (1974), S. 323-328 
    Details
    ISSN: 1436-5073
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Charge-transfer-Wechselwirkungen zwischen aromatischen Nitroverbindungen und N,N-diäthylanilin wurden zur spektrophotometrischen Bestimmung vonμg-Mengen einiger aromatischer Verbindungen benützt. Binäre Gemische vons-Trinitrobenzol mit anderen Nitroverbindungen können auf dieser Grundlage analysiert werden. — Ein Tüpfelnachweis für Nitroverbindungen wurde angegeben. Verbindungen, die sowohl Donor- wie Acceptorgruppen enthalten, können mit dieser Methode nicht bestimmt werden.
    Notes: Summary Charge-transfer interactions between aromatic nitro compounds and N,N-diethylaniline have been utilised for the spectrophotometric determination of some aromatic compounds inμg quantities. Binary mixtures ofs-trinitrobenzene with other nitrocompounds can be analysed by the procedure. A method for spot-test detection of nitro compounds is also described. Compounds containing both donor and acceptor groups cannot be determined by the present method.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01219694
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Fixed closest distance of approach dipole potential mapping: An effective alternative to the monopole isopotential approach (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 181-191 
    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: It has been shown that an easier procedure to the study of molecular electrostatic potentials than the prevalent monopole isopotential approach is to use a dipole as the mapping device: allow the dipole to move on a geometrical surface enclosing the molecule such that the distance between the surface and the nearest atoms of the molecule (closest distance of approach) is fixed, say at 2 Å, calculate the electrostatic interaction energy between the molecule and the dipole at different points of the surface, and let the dipole orient itself along the minimum energy direction and treat these minimum energies as the desired electrostatic potentials. Thus the favorable binding sites of a given molecule for other species along with their relative orientations can be obtained. This procedure has been applied to the nucleic acid bases using the necessary input data from two independent sources. Thus success of the procedure in predicting important features of molecular electrostatic potentials has been demonstrated.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320204
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  • 3
    Electronic Resource
    Electronic Resource
    A directing effect of n-π* transitions on electronic charges (1984)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 5 (1984), S. 225-229 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Changes of electronic charge distribution following the lowest singlet n-π* transitions of benzaldehyde, benzamide, benzoic acid, the phthalaldehydes, pyridine, and the diazines have been examined using the CNDO-S/CI method. A Singlet n-π* transition is found as a general rule to direct electronic charges to the para position of the atom in the ring that carries the lone pair or to which the substituent carrying the lone pair is attached.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540050303
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  • 4
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    Spot test and spectrophotometric determination of some aromatic nitro compounds via their?-? complexes (1974)
    Springer
    Details
    Publication Date: 1974-03-01
    Print ISSN: 0026-3672
    Electronic ISSN: 1436-5073
    Topics: Chemistry and Pharmacology
    Published by Springer
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