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  • 1
    Electronic Resource
    Electronic Resource
    New York : Wiley-Blackwell
    Die Makromolekulare Chemie 190 (1989), S. 2909-2919 
    ISSN: 0025-116X
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Single crystals of poly(diacetylene) 1a with p-tosyloxymethyl side groups undergo photooxidation when irradiated with visible light of wavelength 520 nm or less. The presence of molecular oxygen adsorbed on the surface of the crystals and its subsequent photochemical reaction with the polymer were monitored using resonance Raman spectroscopy and the formation of holographic gratings. Reaction products which were identified include hydroperoxy groups, p-toluenesulfonic acid and poly(diacetylene) oligomers. The photooxidation reaction appears to proceed by the “ene” mechanism; the polymer reacts with singlet oxygen produced by energy transfer with the photoexcited poly(diacetylene) backbone.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 19 (1998), S. 1482-1493 
    ISSN: 0192-8651
    Keywords: atomic radii ; solute cavity ; solvation ; electrostatics ; solvent interaction potential ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Atomic radii used to define the solute cavity in continuum-based methods are determined by reproducing the solvent-accessible surface defined as the loci of minima in a potential (solvent interaction potential) between the solute and a probe. This potential includes electrostatic interaction (ion-dipole, ion-quadrupole, and ion-induced dipole) terms as well as a Lennard-Jones energy term. The method alleviates the need to distinguish solute atoms in different chemical environments. These radii, when used in the calculation of solvation free energies, are shown to be superior to fixed atom-specific radii or to radii obtained from the electron isodensity surface from quantum-mechanical calculations.   © 1998 John Wiley & Sons, Inc.   J Comput Chem 19: 1482-1493, 1998
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 12 (1991), S. 565-574 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Ab initio SCF and MP2 methods have been used to calculate the geometries and relative energies of both planar and nonplanar rotamers of several nitrates with a DZP basis set. The planar arrangement of atoms is found to be the lower energy configuration in all cases. The interconversion between rotamers is analyzed by partitioning the contributions to the total SCF energy in a variety of ways.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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  • 4
    ISSN: 0377-0486
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: A novel method of data acquisition is described for spectrographs employing charge-coupled device (CCD) detection. The technique, called continuous extended (CE) scanning, allows data collection over the full spectral range of the spectrograph, rather than a limited window determined by the wavelength, spectral dispersion, spectrograph focal length and detector dimensions. The CE method removes the need to sacrifice resolution for spectral range or the need to record and splice many spectral segments to reproduce a full-range spectrum. The advantages of this method are discussed and the capability is demonstrated with respect to several calcium disilicate minerals, recently shown to exhibit intriguing behaviour under near-infrared (NIR) excitation, including intense photoluminescence. Data obtained using both visible (514.5 nm) and NIR (779.1 nm) excitation are presented and the results are briefly discussed in the light of recent Fourier transform Raman studies using 1064.1 nm excitation.
    Additional Material: 15 Ill.
    Type of Medium: Electronic Resource
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