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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 95 (1997), S. 99-112 
    ISSN: 1432-2234
    Keywords: Nitroamline ; Internal rotation ; Molecular orbital ; Molecular structure ; Intramolecular transfer
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The molecular structures of 2-nitro, 3-nitro, and 4-nitroaniline and their internal rotational isomers were calculated by anab-initio method using HF/6-31G* basis set. The geometries were influenced by the nitro group's position. The perturbation of the amino group on the nitro group was observed in a 2-nitroaniline isomer having a molecular structure distinct from that of the other two isomers. Among them, 4-nitroaniline is the most stable one. Internal rotation tests of either the nitro or amino group of 3-nitro and 4-nitroaniline indicate that no significant deformations of the phenyl ring occurred after internal rotation; however, the internal rotational isomers of 2-nitroaniline differed from its original structure. Relatively easier internal rotation of the nitro group than the amino group and different C-NO2 and C-NH2 bonds indicate the bond-breaking message of nitroanilines. As products of explosives induced by thermal or shock are of interest, five products of 2-nitroaniline were selected to assess their geometries and energies. The above calculations revealed that these products are thermodynamically unfavorable.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Theoretica chimica acta 95 (1997), S. 99-112 
    ISSN: 0040-5744
    Keywords: Key words: Nitroaniline ; Internal rotation ; Molecular orbital ; Molecular structure ; Intramolecular transfer
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract.  The molecular structures of 2-nitro, 3-nitro, and 4-nitroaniline and their internal rotational isomers were calculated by an ab-initio method using HF/6-31G* basis set. The geometries were influenced by the nitro group’s position. The perturbation of the amino group on the nitro group was observed in a 2-nitroaniline isomer having a molecular structure distinct from that of the other two isomers. Among them, 4-nitroaniline is the most stable one. Internal rotation tests of either the nitro or amino group of 3-nitro and 4-nitroaniline indicate that no significant deformations of the phenyl ring occurred after internal rotation; however, the internal rotational isomers of 2-nitroaniline differed from its original structure. Relatively easier internal rotation of the nitro group than the amino group and different C–NO2 and C–NH2 bonds indicate the bond-breaking message of nitroanilines. As products of explosives induced by thermal or shock are of interest, five products of 2-nitroaniline were selected to assess their geometries and energies. The above calculations revealed that these products are thermodynamically unfavorable.
    Type of Medium: Electronic Resource
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  • 3
    ISSN: 0021-9304
    Keywords: bonding-strength ; shear-strength ; simulated body fluid ; push-out measurement ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine , Technology
    Notes: This study was undertaken to evaluate the effect of coating characteristics on the mechanical strengths of the plasma-sprayed HA-coated Ti-6Al-4V implant system both in vitro and in vivo. Two types of HA coatings (HACs) with quite different microstructures, concentrations of impurity-phases, and indices-of-crystallinity were used. In vitro testings were done by measuring the bonding-strength at the Ti-6Al-4V-HAC interface, with HACs that had and had not been immersed in a pH-buffered, serum-added simulated body fluid (SBF). The shear-strength at the HAC-bone interface was investigated in a canine transcortical femoral model after 12 and 24 weeks of implantation. The results showed a bonding degradation of approximately 32% or higher of the original strength after 4 weeks of immersion in SBF, and this predominantly depended on the constructed microstructure of the HACs. After the push-out measurements, it was demonstrated that the HACs with higher bonding-strength in vitro would correspondingly result in significantly higher shear-strength at each implant period in vivo. Nevertheless, there were no substantial histological variations between the two types of HACs evaluated. The most important point elucidated in this study was that, among coating characteristics, the microstructure was the key factor in influencing the mechanical stability of the HACs both in vitro and in vivo. As a consequence, a denser HAC was needed to ensure mechanical stability at both interfaces. © 1997 John Wiley & Sons, Inc. J Biomed Mater Res, 37, 335-345, 1997.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    Chichester [u.a.] : Wiley-Blackwell
    Surface and Interface Analysis 26 (1998), S. 984-994 
    ISSN: 0142-2421
    Keywords: ToF-SIMS ; SIMS ; metal ; contamination ; Si ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: Volumetric relative sensitivity factors (RSFs) are determined for 52Cr, 56Fe and 58Ni in an O2+-formed silicon oxide using a 12 keV Ga+ primary ion beam, and the influence of matrix oxygen content on these RSF values is evaluated. A multivariate expression for Si2+-referenced RSF values as a function of oxygen content is developed. This expression indicates that 12 keV Ga+ ion beam RSF values for 52Cr, 56Fe and 58Ni in O2+-formed oxide at 1.0 nm depth are in excellent agreement with well-established 8 keV O2+ RSF values in a silicon matrix. Because calculated RSF values for O2+-formed oxide at 1.0 nm depth and native silicon oxide are almost equivalent, time-of-flight (ToF) SIMS metal RSF values and detection limits in native oxide for a Ga+ liquid metal ion source are predicted, using the well-established 8 keV O2+ RSF values for metals in a silicon matrix. Time-of-flight SIMS silicon surface detection limits of 5×106 to 5×108 atoms cm-2 @ 0.5 nm are predicted for most metals of interest to the semiconductor community. © 1998 John Wiley & Sons, Ltd.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 213-221 
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Molecular orbital calculations of sixfold barriers in nitromethane, methyl boron difluoride, and trifluoronitromethane were performed by various Hartree-Fock and electron correlation methods. In those calculations, staggered and eclipsed conformations are of primary concern. These results indicated that for CH3NO2 and CH3BF2 the staggered conformations are more stable, while CF3NO2 has a more stable conformation in an eclipsed form. Both conformations do not differ significantly, which may account for the low internal rotational barrier of each molecule. Values of the barrier calculated by the Møller-Plesset perturbation and the quadratic configuration interaction methods did not match the experimental results. However, better internal rotational barrier values of each molecule were observed when the improved better basis sets and the Hartree-Fock method were selected. © 1997 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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