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Toshio Masuda – One of the best experts on this subject based on the ideXlab platform.

  • Relationship between the Local Dynamics and Gas Permeability of Para-Substituted Poly(1Chloro2-phenylacetylenes)
    Macromolecules, 2012
    Co-Authors: Rintaro Inoue, Toshio Masuda, Toshiji Kanaya, Koji Nishida, Osamu Yamamuro

    Abstract:

    Local dynamics of para-substituted poly(1Chloro2-phenylacetylene) (PCPA) derivatives was studied using quasielastic neutron scattering. Broadening of the dynamic scattering law (S(Q,ω)) was clearly observed for para-substituted PCPA derivatives even in the glassy state, and the observed S(Q,ω) was well fitted to a sum of narrow and broad Lorentzians, which represent the slow and fast motions, respectively. The half-width at half-maximum (Γ) of the narrow Lorentzian exhibited a positive correlation with the CO2 and CH4 permeability coefficients (P), while the Γ from the broad Lorentzian hardly changed despite of the variation of permeability coefficient, indicating that only the narrow component (i.e., the slow motion) contributes to the gas permeability. The Γ from the narrow component was approximately proportional to the diffusion coefficient (D) of the CO2 and CH4 gases, whereas it did not correlate with solubility coefficient (S). This implies that the local mobility affects the gas permeability thr…

  • Synthesis and gas permeation properties of para-substituted poly(1Chloro2-phenylacetylenes)
    Macromolecules, 2006
    Co-Authors: Yusuke Taniguchi, Toshikazu Sakaguchi, Masashi Shiotsuki, Fumio Sanda, Toshio Masuda

    Abstract:

    Para-substituted 1Chloro2-phenylacetylenes [ClC≡CC6H4-p-R; R = F (1), Cl (2), Me (3), Br (4), I (5), CF3 (6), SiMe3 (7), SiEt3 (8), Si(n-Pr)3 (9), and Si(i-Pr)3 (10)] were polymerized with a catalyst generated by UV irradiation of Mo(CO)6 in CCl4 to provide the corresponding polymers. The formed polymers except poly(5) were soluble in common organic solvents and afforded free-standing membranes by the casting method except for poly(10) whose molecular weight was rather low. Compared to poly(1Chloro2-phenylacetylene) (PCPA), all the polymers in this study exhibited high gas permeability. As the size of para-substituents increased, both the fractional free volume (FFV) and gas permeability increased and then decreased. Consequently, poly(6), which has a relatively bulky CF3 group, showed the largest FFV (0.258) and the highest gas permeability (PO2 = 280 barrers). Poly(9) and poly(10) were more gas-permeable than PCPA despite their small FFV values and showed large diffusion coefficients, which might be…

  • LIVING METATHESIS POLYMERIZATION OF 1Chloro2-PHENYLACETYLENE BY MoOCI4-BASED CATALYSTS
    Journal of Macromolecular Science Part A, 2000
    Co-Authors: Shigetaka Hayano, Toshio Masuda

    Abstract:

    The living polymerization of 1Chloro2-phenylacetylene was accomplished by use of the MoOCl4–n–Bu4Sn-EtOH/anisole cata-lyst/solvent system. The polydispersity ratio of the produced poly(1Chloro2-phenylacetylene) was as small as 1.1. Living polymerization was verified by the multi-stage polymerization and the monomer-conversion dependence of the molecular weight. Only n-Bu4Sn was effective as cocatalyst of the MoOCl4-based catalyst, and Et3Al, Et2Zn, and n-BuLi were not. Among 1Chloro2-phenylacetylene analogues, only para substituted derivatives appeared to polymerize in a living fashion.

David Lee Phillips – One of the best experts on this subject based on the ideXlab platform.

  • Short-time photodissociation dynamics of 1Chloro2-iodoethane from resonance Raman spectroscopy
    Laser Chemistry, 1999
    Co-Authors: Xuming Zheng, David Lee Phillips

    Abstract:

    We have obtained A-band absorption resonance Raman spectra of 1Chloro2
    iodoethane in cyclohexane solution. We have done preliminary time-dependent
    wavepacket calculations to simulate the resonance Raman intensities and absorption
    spectrum in order to learn more about the short-time photodissociation dynamics. We
    compare our preliminary results for 1Chloro2-iodoethane with previous resonance
    Raman results for iodoethane and find that there appears to be more motion along non-
    C—I stretch modes for 1Chloro2-iodoethane than for iodoethane. This is
    consistent with results of TOF photofragment spectroscopy experiments which indicate
    much more internal excitation of the photoproducts from 1Chloro2-iodoethane
    photodissociation than the photoproducts from iodoethane photodissociation.

  • A-band resonance Raman spectra and short-time photodissociation dynamics of trans 1Chloro2-iodoethane in cyclohexane solution
    Chemical Physics Letters, 1998
    Co-Authors: Xuming Zheng, David Lee Phillips

    Abstract:

    Abstract Resonance Raman spectra of 1Chloro2-iodoethane in cyclohexane solution are presented for three excitation wavelengths. The fundamentals, overtones and combination bands of the nominal CCCl bend ( ν 10 ), the nominal C–I stretch ( ν 9 ), and the C–Cl stretch ( ν 8 ) vibrational modes can account for most of the resonance Raman intensity. The resonance Raman spectra and associated short-time photodissociation dynamics of 1Chloro2-iodoethane are compared with iodoethane and this suggests that the Chloroethyl radical receives more internal excitation than the ethyl radical from the A-band photodissociation in as much as the initial dynamics determines the internal excitation of the alkyl radical photoproducts.

  • A-band resonance Raman spectra and short-time photodissociation dynamics of trans 1Chloro2-iodoethane in cyclohexane solution
    Chemical Physics Letters, 1998
    Co-Authors: Xuming Zheng, David Lee Phillips

    Abstract:

    Resonance Raman spectra of 1Chloro2-iodoethane in cyclohexane solution are presented for three excitation wavelengths. The fundamentals, overtones and combination bands of the nominal CCCl bend (ν 10), the nominal C-I stretch (ν 9), and the C-Cl stretch (ν 8) vibrational modes can account for most of the resonance Raman intensity. The resonance Raman spectra and associated short-time photodissociation dynamics of 1Chloro2-iodoethane are compared with iodoethane and this suggests that the Chloroethyl radical receives more internal excitation than the ethyl radical from the A-band photodissociation in as much as the initial dynamics determines the internal excitation of the alkyl radical photoproducts.link_to_subscribed_fulltex

Alberto Gambi – One of the best experts on this subject based on the ideXlab platform.

  • rotational spectra of 1 Chloro 2 fluoroethylene i main isotopologues and deuterated species of the trans isomer
    Journal of Chemical Physics, 2006
    Co-Authors: Gabriele Cazzoli, Cristina Puzzarini, Alberto Gambi, Jurgen Gauss

    Abstract:

    Guided by theoretical predictions, the rotational spectra of the mono- and bideuterated species of trans-1Chloro2-fluoroethylene, CHCl35CDF, CHCl37CDF, CDCl35CHF, CDCl37CHF, CDCl35CDF, and CDCl37CDF, have been recorded for the first time. Assignment of the ΔJ=0 and ΔK−1=+1 bands with K−1=3,4,5,… (all isotopic species) as well as of several ΔJ=±1 and ΔK−1=+1 transitions (all isotopic species except CHCl37CDF, CDCl37CHF, and CDCl37CDF) led to the accurate determination of the ground-state rotational constants, the quartic, and some sextic centrifugal distortion constants, as well as the nuclear quadrupole coupling constants for both Cl35 and Cl37 in good agreement with corresponding theoretical predictions based on high-level coupled-cluster calculations. Inconsistencies of the present spectroscopic parameters with respect to those reported earlier for the two main isotopologues, i.e., CHCl35CHF and CHCl37CHF, necessitated a reinvestigation of the rotational spectra for these two isotopic speci…

  • rotational spectra of 1 Chloro 2 fluoroethylene ii equilibrium structures of the cis and trans isomer
    Journal of Chemical Physics, 2006
    Co-Authors: Cristina Puzzarini, Gabriele Cazzoli, Alberto Gambi, Jurgen Gauss

    Abstract:

    Equilibrium structures for the cis and trans isomer of 1Chloro2-fluoroethylene are reported. The structures are obtained within a least-squares fit procedure using the available experimental ground-state rotational constants for various isotopic species of both forms. Vibrational effects were eliminated before the analysis using vibration-rotation interaction constants derived from computed quadratic and cubic force fields with the required quantum chemical calculations carried out using second-order Moller-Plesset perturbation as well as coupled-cluster (CC) theory. The semiexperimental or empirical equilibrium geometries obtained in this way agree well with the corresponding theoretical predictions obtained from CC calculations [at the CCSD(T) level] after extrapolation to the complete basis-set limit and inclusion of core-valence correlation corrections. The present results allow a detailed analysis of the geometrical differences between the two forms of 1Chloro2-fluoroethylene. They are also compa…

  • An ab initio study of trans-1Chloro2-fluoroethylene: Equilibrium structure and molecular properties
    The Journal of Chemical Physics, 2003
    Co-Authors: Cristina Puzzarini, Gabriele Cazzoli, Alberto Gambi

    Abstract:

    The equilibrium structure and molecular properties of trans-1Chloro2-fluoroethylene have been investigated theoretically at high level of theory. Very accurate results are presented. As far as the equilibrium structure is concerned, coupled-cluster approach with perturbative inclusion of triples and basis sets of triple and quadruple zeta quality have been employed. Core correlation effects and basis set limit extrapolation have been taken into account in order to obtain best estimates of equilibrium geometry. The molecular dipole moment has been calculated at coupled-cluster level using bases of different quality including diffuse functions and performing the extrapolation to the infinite basis set limit. In addition, the complete inertial nuclear quadrupole tensor, evaluated from the electric field gradient at the chlorine nucleus, has been computed at different level of theory: The multiconfiguration self-consistent field, the Moller–Plesset many-body perturbation to second order and the coupled-clus…