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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 114-129 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: It is shown that the relevant spectral features which arise in the infrared spectrum of poly(3-methylthiophene) upon chemical doping or photoexcitation (i.e., in the electrically conducting form) can be properly explained by means of the effective conjugation coordinate (ECC) formalism. This theoretical dynamical model accounts for the intramolecular hopping of π electrons in the class of polyconjugated aromatic systems. A complete assignment for the infrared and Raman spectra of the polymer in the pristine state (i.e., in the insulating form) is proposed as the result of a theoretical vibrational potential function derived from semiempirical calculations on short oligomers. The dependence of the bandgap energy on the internal rotation about the inter-ring single bond is analyzed theoretically in dimers as model molecules and the results are compared with experiments.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 72 (1992), S. 4321-4324 
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The vibrational spectra of the chalcopyrite compounds CuInSe2 and CuGaSe2 have been studied by Raman microspectrometry. This technique is very useful in the present case where large single crystals are not generally available. The results have been used to resolve discrepancies in the reported data on the vibrational spectrum of CuInSe2.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 1920-1929 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have studied structural and spectroscopic characteristics on a series of α,α′-dimethyl end-capped oligothiophenes (from two to six thiophene units) by varying temperature. Powder x-ray diffraction and infrared spectra at different temperatures between −170 and 150 °C were recorded. The diffractometric study shows that the thermal expansion coefficients of these materials are highly anisotropic. The expansion in the ab plane, which is perpendicular to the chain direction, is an order of magnitude bigger than that along the chain direction. Corresponding to these structural features, the infrared spectra show interesting temperature dependence. For instance, the separation between adjacent components of the multiplets near 800 cm−1, that are assigned to the C–H out-of-plane bending vibrations, increases with decreasing temperatures. This behavior reflects the change in the intermolecular forces caused by the thermal expansion. Furthermore, the shifts in the C=C stretching vibrations indicate that the extent of the π-electron delocalization increases with increasing temperatures. The origin for this is briefly discussed. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 9271-9282 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: α,α′-dimethyl substituted oligothiophenes with increasing chain length (from the dimer up to the hexamer) were recently synthesized by chemical methods. In this paper we have investigated the vibrational Fourier transform-IR and Fourier transform-Raman spectra of solid α,α′-dimethyl substituted oligothiophenes in the neutral state. The data are consistent with the existence of a chain-length dependent π electron delocalization: a large frequency dispersion with conjugation length is observed for some Raman and infrared active vibrational modes, particularly at the high-energy side of the aromatic C=C stretching region. Vibrational assignments are proposed for the main vibrational features in the whole spectral range. This vibrational spectroscopic analysis of the solid samples thus becomes a tool for deriving information on the structure of these neutral materials in solution and in the doped state. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 769-783 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The interpretation of the infrared and Raman spectra of polyconjugated polyfuran prepared by electroreduction of 2,5-dibromofuran is presented as the result of lattice dynamical calculations. Geometries and vibrational force fields are derived from semiempirical calculations carried out on oligomers and the parameters are used for the polymer. Finally, it is shown that the infrared and Raman spectra of polyfuran pristine and doped are accounted for by effective conjugation coordinate theory, thus showing that this material also constitutes a polyconjugated material.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 97 (1993), S. 10561-10569 
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
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  • 7
    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
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  • 8
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 405-423 
    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
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  • 9
    Electronic Resource
    Electronic Resource
    New York : Wiley-Blackwell
    Biopolymers 34 (1994), S. 1065-1077 
    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
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  • 10
    Electronic Resource
    Electronic Resource
    New York : Wiley-Blackwell
    Biopolymers 32 (1992), S. 1425-1429 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Fourier transform ir study on enzymatically isolated tomato fruit cuticle has been performed. Assignments of the observed frequencies to functional groups present in the cuticular membrane yield information on the polyester cross-links and the interactions among the different components that form this plant protective barrier. © 1992 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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