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  • 1
    Electronic Resource
    Electronic Resource
    Intrinsic symmetry of the AABb-type distribution (1994)
    Weinheim : Wiley-Blackwell
    Macromolecular Theory and Simulations 3 (1994), S. 601-606 
    Details
    ISSN: 1022-1344
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: By taking an AaBb-type polymerisation as an exampleEach unit has a functional groups of type A and b of type B., an intrinsic symmetry of the equilibrium number fraction distribution of species is revealed. The symmetry shows that the distribution is invariant under transformation between the variables which describe the total system and the variables which describe the sol. It results that, when the polymer quantities for the pre-gel regime are given, the corresponding quantities for the post-gel regime can easily be obtained. As an illustration, the k th radius of an AaBb-type polymerisation is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mats.1994.040030307
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  • 2
    Electronic Resource
    Electronic Resource
    The sol fraction and conversions in AaBb type polymerisation (1995)
    Weinheim : Wiley-Blackwell
    Macromolecular Theory and Simulations 4 (1995), S. 1055-1061 
    Details
    ISSN: 1022-1344
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The sol fraction for the post-gel regime in AaBb-type polymerisations is investigated in a way which allows to study the total, the sol, the gel, the tree-gel and the loop-gel fractional conversions. Associated with these conversions, corresponding gel points are discussed as the threshold of sol-gel transition. (AaBb is a monomer with a functional groups of type A and b functional groups of type B.)
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mats.1995.040040604
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  • 3
    Electronic Resource
    Electronic Resource
    The kth radius of gyration for a polycondensation reaction with identical structural units AaBb (1992)
    Basel : Wiley-Blackwell
    Die Makromolekulare Chemie, Theory and Simulations 1 (1992), S. 91-97 
    Details
    ISSN: 1018-5054
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: For a polycondensation reaction with identical structural units AaBb (i.e. each unit has a functional groups of type A and b of type B) the kth radius of gyration \documentclass{article}\pagestyle{empty}\begin{document}$ \begin{array}{*{20}c} {\left\langle {R^2 } \right\rangle _k = \sum\limits_n {n^k \cdot \left\langle {R_n^2 } \right\rangle P_n } } & {({\rm sum over all }n{\rm - mers; see Eqs}{\rm . (11) and (17))}{\rm }} \\ \end{array} $\end{document} is investigated. By means of a differential method, a recursion formula that holds true for both the pre-gel and the post-gel state is obtained for the evaluation of the kth radius.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mats.1992.040010204
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  • 4
    Electronic Resource
    Electronic Resource
    On the sol fraction of Aa1 Bb1-Aa2 Bb2 copolymerisations (1993)
    Basel : Wiley-Blackwell
    Die Makromolekulare Chemie, Theory and Simulations 2 (1993), S. 371-375 
    Details
    ISSN: 1018-5054
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: By means of probability theory, the sol fraction of an Aa1 Bb1-Aa2 Bb2 type copolymerisation reaction, in which intramolecular reactions are neglected, is investigated in the post-gel regime to give the gelation condition explicitly. (Aa1 Bb1 is a monomer with a1 functional groups of type A and b1 functional groups of type B.)
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mats.1993.040020307
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  • 5
    Electronic Resource
    Electronic Resource
    Dihedral fullerenes: Open, closed, and pseudoclosed shell (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 437-446 
    Details
    ISSN: 0020-7608
    Keywords: dihedral fullerenes ; magic-numbers rules ; Hückel approximation ; electronic configuration ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Simple Hückel arguments find an open electronic shell for each Ds cylindrical fullerene Cn(h, k; i, j) with h ≠ k + 3m, a closed shell for one with h = k + 3m and j = i + 3q, and a pseudoclosed shell for one with h = k + 3m and j ≠ i + 3q, where n = 10[h2 + hk + k2 + ih + j(h + k)] for a cylindrical fullerene with D5 symmetry, where h, k, i, and j are integers satisfying certain restrictive conditions and m and q are non-negative integers. Further studies show that the other Dp(p 〉 5) fullerenes have the similar closed-shell rules. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 62: 437-446, 1997
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    Vibrational spectra of icosahedral (Ih and I) fullerenes (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 66 (1998), S. 113-117 
    Details
    ISSN: 0020-7608
    Keywords: infrared spectra ; Raman spectra ; icosahedral fullerenes ; icosahedral group ; group character ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: On the bases of the topological structures of the three big classes of icosahedral fullerenes: (1) Cn(Ih, n=60h2; h=1, 2,…), (2) Cn(Ih, n=20h2; h=1, 2,…), and (3) Cn(I, n=20(h2+hk+k2), h〉k; h, k=1, 2,…), we derived formulas for the decomposition of their nuclear motions into irreducible representations. Hence, we obtained the infrared and Raman active modes for all of the icosahedral (Ih and I) fullerenes theoretically.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 66: 113-117, 1998
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    Theoretical studies on the structures and electronic spectra of C70CH2 (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 61 (1997), S. 815-822 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Intermediate neglect of differential overlap (INDO) calculations were used to study the structure of C70CH2. It was found that the CH2 group is mainly added to the CI(SINGLE BOND)CII (CI represents the first kind of carbon atom and so on) or the CIII(SINGLE BOND)CIII bond in C70 and a cyclopropane feature with Cs symmetry is formed in the structure, which is in agreement with Smith et al.'s experiment. The electronic spectra of eight isomers of C70CH2 were calculated based on the optimized geometries. It was shown that the UV/vis spectra of C70CH2 and C70 resemble each other in many ways with the exception of the absorptions beyond 500 nm. The red-shift of the absorptions and NMR spectra of C70CH2 are discussed. © 1997 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    Electronic structure of icosahedral fullerenes (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 367-371 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this article, a new method was proposed to solve the Hückel Hamiltonian of any fullerene with a certain point group as its symmetry. This method was applied to calculate the π energy levels of icosahedral fullerenes Cn (Ih, n = 60h2, 25 ≥ h 〉 0), Cn (Ih, n = 20h2, 39 ≥ h 〉 0), and Cn (I, n = 20(h2 + hk + k2), 20 - k ≥ h 〉 k 〉 0), where h and k are two integers. From the calculated results, certain general rules were obtained for the stability and chemical reactivity of icosahedral fullerenes. © 1997 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    Vibration and NMR spectra of dihedral fullerenes (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 68 (1998), S. 211-217 
    Details
    ISSN: 0020-7608
    Keywords: dihedral fullerenes ; infrared and Raman spectra ; NMR spectra ; irreducible representations ; representative patch ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: With the help of the topological structures of the dihedral (Dp, Dph, Dpd; p=5, 6) fullerenes, we have derived the formulas for the decomposition of their nuclear motions into irreducible representations. So their infrared and Raman active modes have been obtained. Furthermore, by use of the concept of the representative patch we have also derived their nuclear magnetic resonance spectra.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 68: 211-217, 1998
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    Structure and stability of B+13 clusters (1998)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 19 (1998), S. 203-214 
    Details
    ISSN: 0192-8651
    Keywords: structure ; stability ; B+13 clusters ; B3LYP/6-31G* density functional theory ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The structures and energies of B+13, observed experimentally to be an unusually abundant species among cationic boron clusters, have been studied systematically with B3LYP/6-31G* density functional theory. The most thermodynamically stable B+12 and B+13 clusters are confirmed to have planar or quasiplanar rather than globular structures. However, the computed dissociation energies of the 3-dimensional B+13 clusters are much closer to the experimental values than those of the planar or quasiplanar structures. Hence, planar and 3-dimensional B+13 may both exist.   © 1998 John Wiley & Sons, Inc.   J Comput Chem 19: 203-214, 1998
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
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