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  • 1
    Electronic Resource
    Electronic Resource
    Ab initio self-consistent reaction field calculations on amino acids: asparagine zwitterions in polar medium and gas phase (1997)
    Springer
    Theoretical chemistry accounts 98 (1997), S. 5-15 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Asparagine ; Amino acids ; Self-consistent reaction field
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. A comparative theoretical study of the structure and vibrations of amino acid L-asparagine has been performed on the basis of ab initio Hartree-Fock calculations and the self-consistent reaction field theory. The 3-21G* and 6-31+G* basis sets were used to evaluate quadratic force fields of this amino acid in an aqueous solution and in isolation (gas phase). Previously each of the minimal energy structures was predicted. Geometric parameters, atomic charges, electronic energies, vibrational frequencies, normal mode descriptions and force constants were compared. The results confirmed the 6-31+G* as a suitable basis for the study of polar molecules in polar media.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050272
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  • 2
    Electronic Resource
    Electronic Resource
    Transferable semiempirical quadratic force fields: The case of polythiophene and shorter oligomers (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 405-423 
    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: The vibrational spectra of oligomers of thiophene are treated theoretically with the main purpose of deriving information for the interpretation of the infrared and Raman spectra of the polymer and isotopic derivatives. We report the results of a series of semiempirical MNDO calculations on the structure and vibrational properties of oligothiophenes, and we compare the calculated MNDO Pulay scaled force field of the monomer with an empirical harmonic force field that we have obtained by least squares refinement on nine isotopic derivatives. The scaling factors obtained were transferred from thiophene for the computation of the vibrational spectrum and the phonon dispersion curves of the polymer. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150405
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    π Electron delocalization in pristine polyfuran: from the oligomers to the polymer (1996)
    Weinheim : Wiley-Blackwell
    Acta Polymerica 47 (1996), S. 62-65 
    Details
    ISSN: 0323-7648
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Chain-length-dependent π electron delocalization is analyzed in pristine oligofurans and polyfuran by means of Fourier transform Raman spectroscopy. Neutral polyfuran shows a large frequency dispersion with conjugation length and it has not yet reached saturation at the level of the hexamer. In spite of such a large π electron delocalization the polymer seems to show an unexpectedly good stability in air at room temperature. Regio-defined poly(2,5-difurans) could be good candidates for technological developments.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/actp.1996.010470109
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  • 4
    Electronic Resource
    Electronic Resource
    Ir and Raman spectra of L-aspartic acid and isotopic derivatives (1994)
    New York : Wiley-Blackwell
    Biopolymers 34 (1994), S. 1065-1077 
    Details
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The ir and Raman spectra of L-aspartic acid, L-aspartic-d4 acid, and L-aspartic-15N acid as solid samples have been recorded and measured. The data obtained were used to propose a general assignment of the fundamental vibrational modes in the basis of the isotopic shifts measured and correlations with previous data reported for other amino acids and related molecules. A MNDO-scaled semiempirical force field was obtained, and vibrational frequencies and descriptions were used to support the previous assignments based on experimental features. © 1994 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bip.360340810
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    Paper (German National Licenses)
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  • 5
    Electronic Resource
    Electronic Resource
    Vibrational spectra of [15N]glutamic acid and [2H4]glutamic acid (1994)
    Chichester [u.a.] : Wiley-Blackwell
    Journal of Raman Spectroscopy 25 (1994), S. 861-867 
    Details
    ISSN: 0377-0486
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The infrared and Raman spectra of L-glutamic acid, [2H4]-L-glutamic acid and [15N]-L-glutamic acid as solid samples were measured. The data obtained were used to propose a general assignment of the fundamental vibrational modes on the basis of the measured isotopic shifts and correlations with previous data reported for aspartic acid and other amino acids and related molecules.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jrs.1250251104
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