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  • 1
    Electronic Resource
    Electronic Resource
    Plasma polymerization of 1-benzothiophene (1991)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 70 (1991), S. 5653-5660 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Semiconductive thin organic polymer films have been prepared by the plasma polymerization of 1-benzothiophene. Characteristics of the polymeric products such as their electrical conductivities, optical properties, and electron spin properties have been examined in detail. Doping of these films with iodine has resulted in an increase in electrical conductivity by eight to nine orders of magnitude. The molecular structure of the products has also been discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.350181
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  • 2
    Electronic Resource
    Electronic Resource
    Magnetic properties of simple alkylene–aromatic polymers (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 6868-6872 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: This paper describes the results of the magnetization and the electron-spin resonance (ESR) measurements of the simplest members of alkylene–aromatic polymers (AAPs). In contrast with the previous claim of the observation of the ferromagnetism in AAPs, a distribution of the spin alignment giving 1〈S〈3/2 on the average has been concluded from the magnetization measurement. The spin concentration certainly coming from carbon π spins has turned out to be relatively small (∼1017–1018 spins⋅g−1 ). The ESR observation has revealed a forbidden Δms=±2 transition characteristic of a triplet or higher multiplet state of radical pairs in agreement with the observation of the local spin alignment. The relationship between the spin state and the chemical structure of AAPs has also been examined with the use of the 13C NMR spectroscopy. It is concluded that in the present material there is a ferromagnetic coupling between a few of spins such as triphenylmethyl radicals forming spin clusters of triplet or higher spin multiplet state diluted in the whole bulk.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460266
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  • 3
    Electronic Resource
    Electronic Resource
    A stability condition for the Hartree–Fock solution of the infinite one-dimensional system (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 3724-3728 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A simplified stability condition for the Hartree–Fock (HF) solution giving the self-consistent field crystal orbitals (SCF-CO) of the infinite one-dimensional system is derived. Since the present formulation, particularly for the systems having nearly or entirely degenerated highest occupied and the lowest unoccupied COs, contains only two physical parameters, that is, the density of states and the Coulomb repulsion integrals both at the Fermi level, it is tractable to examine the stability of the HF solutions of such polymers as well as the ordinary molecular systems. An example of its application to metallic trans-type polyacetylene is also shown.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456855
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  • 4
    Electronic Resource
    Electronic Resource
    Ferromagnetic interaction in poly(m-aniline): Electron spin resonance and magnetic susceptibility (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 5516-5522 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ferromagnetic interaction among the spins in poly(m-aniline) has been suggested by electron spin resonance and magnetic susceptibility measured at low temperatures. From the g-value analysis, these spins are found to be located on nitrogens although they are in some degree delocalized on phenyl rings. Doping of this polymer with iodine leads to an increase in the spin concentration up to 1020 spins⋅(g-polymer)−1. Saturation magnetization of 0.30 emu⋅G⋅g−1 and spin clusters of S=1 are observed in the iodine-doped polymer from the temperature and field dependence of the magnetization. Through-bond interaction, depending on the topology of a polymer skeleton, is considered to operate between rather distant spins through the spin polarization with antiferromagnetic array of the phenyl rings.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462707
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  • 5
    Electronic Resource
    Electronic Resource
    Interchain interactions in one-dimensional periodic systems: An analysis of second-order effects causing deformation (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 2126-2131 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The role of second-order perturbations in interchain interactions of one-dimensional electronic systems is examined. The general features of such interchain interactions are deduced from a simple two-chain model. From a perturbation-theoretic analysis, the second-order term originating from two different bands near the Fermi level leads to an important out-of-phase coupling of charge-density-waves on neighboring chains. The preferred distortion is predicted for various electron counts, using a transition-density analysis. Specific geometrical conclusions are derived for polyacene systems. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469689
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  • 6
    Electronic Resource
    Electronic Resource
    Ab initio study on quartet states of non-Kekulé-type molecules 1,3,5-trimethylenebenzene and 1,3,5-triaminobenzene trication (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 4453-4458 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The electronic structures of non-Kekulé-type isoelectronic molecules 1,3,5-trimethylenebenzene (TMB) and 1,3,5-triaminobenzene trication (TAB3+) having a threefold axis are discussed with the ab initio molecular orbital (MO) method. The quartet state with a D3h geometry is predicted to be the ground state of TMB and TAB3+. According to the Jahn–Teller theorem, the doublet 2E‘ states of TMB and TAB3+ are subject to the first order distortions which remove the degeneracy. The quartet–doublet energy splittings are calculated for these non-Kekulé-type molecules at the second order Møller–Plesset (MP2) perturbation level of theory. In TMB the 4A2‘ state with a planar D3h geometry is predicted to lie well below the 2A2 state with a planar C2v geometry in which one of the methylene groups has a longer C–C bridge bond connecting with the benzene ring. Moreover, in TAB3+ the 4A2‘ state with a planar D3h geometry also lies well below the 2A2 state. The 2A2–2B1 energy splittings on the pseudorotation potential surface overestimated at the unrestricted Hartree–Fock (UHF) level are corrected with the MP2 method.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466275
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  • 7
    Electronic Resource
    Electronic Resource
    Electronic properties of polymers based on thienothiadiazole and thiophene (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 5528-5538 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ab initio crystal orbital (CO) studies on the geometric and the electronic structures of poly(thienothiadiazole) (Poly-1a) and periodic copolymers of thienothiadiazole and thiophene with the ratio of 1:1 (Poly-2b) and 1:2 (Poly-3b) are presented. In Poly-1a and Poly-2b, considerable change in the geometries is found to occur as one moves from their oligomers to the polymers. Although thienothiadiazole oligomers have a very small highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) separation, the corresponding polymer (Poly-1a) has a considerably large band gap. On the contrary, the geometric and electronic structures of Poly-3b are almost identical to those of the oligomer, and Poly-3b possesses a direct band gap of 1.3 eV estimated by simple scaling. The reasons for these differences are discussed in terms of orbital interactions and nonbonding molecular orbitals in the oligomers, and the reduced π-conjugation and enhanced intercell interaction in the polymers. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471792
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  • 8
    Electronic Resource
    Electronic Resource
    Ferromagnetic Coupling through m-Phenylene. Molecular and Crystal Orbital Study (1994)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 98 (1994), S. 1851-1855 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100058a022
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  • 9
    Electronic Resource
    Electronic Resource
    Interlayer interactions in two-dimensional systems: Second-order effects causing ABAB stacking of layers in graphite (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 2099-2105 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The role of second-order perturbations in interlayer interactions of two-dimensional electronic systems is examined. The general features of interlayer interactions are deduced from a simple two-layer model. The preferred motion is discussed specifically for the stacking of layers in graphite, using a transition-density analysis for extended systems. The well-known ABAB stacking of layers in graphite is proposed to be a consequence of orbital interactions between layers rather than of generally accepted van der Waals forces. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472076
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  • 10
    Electronic Resource
    Electronic Resource
    n-Alkyl Group-Substituted Poly(m-aniline)s: Syntheses and Magnetic Properties (1995)
    s.l. : American Chemical Society
    Macromolecules 28 (1995), S. 5618-5625 
    Details
    ISSN: 1520-5835
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ma00120a029
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