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41.
Kazuyuki Fukano Eiichi Kageyama 《Journal of polymer science. Part A, Polymer chemistry》1977,15(1):65-72
To elucidate the reaction mechanism of radiation-induced polymerization of the styrene—silica gel system, the influence of H2O as adsorbed water and inhibitor of cationic polymerization was investigated by two methods. Monomer conversion decreased as H2O increased. In general, percent grafting decreased as H2O increased, but the presence of a small amount of H2O increased the percent grafting. Grafting at 16 Mrad has a maximum value at a water content of about 0.2%. This seems to be due to two effects of H2O: percent grafting increases due to restraint of cationic polymerization by H2O, but the percent grafting decreases due to adsorption water which interrupts the contact of styrene with silica gel. In GPC spectra, the low molecular weight peaks of both graft polymers and homopolymers decreased when H2O was added. The GPC results suggest that the number of positive holes which initiate cationic polymerization is very large. 相似文献
42.
43.
We proposed a novel kinetic energy decomposition analysis based on information theory. Since the Hirshfeld partitioning for electron densities can be formulated in terms of Kullback–Leibler information deficiency in information theory, a similar partitioning for kinetic energy densities was newly proposed. The numerical assessments confirm that the current kinetic energy decomposition scheme provides reasonable chemical pictures for ionic and covalent molecules, and can also estimate atomic energies using a correction with viral ratios. 相似文献
44.
45.
Absorption and photoluminescence (PL) spectra, PL quantum efficiency, and PL lifetime have been investigated on bis(8-hydroxyquinoline)
zinc (Znq2) and magnesium (Mgq2) in solutions and powder. Znq2 and Mgq2 have the lowest-energy absorption band at 376 and 396 nm in acetonitrile solution, respectively, and emission band with peak
at 555 and 480 nm. The PL quantum efficiency is 0.03 and 0.45 for Znq2 and Mgq2 in the solution, respectively, while 0.45 and 0.36 in powder. Unlike the case of powders, two PL lifetimes are obtained in
solutions. The longer lifetime is attributed to molecule having interaction with its neighboring molecule, while the shorter
one to the isolated single molecule. 相似文献
46.
Eiichi Ozu Natsuki Yamashita Toshihisa Maeshima Ion C. Baianu Lun-Shin Wei 《高分子科学杂志,A辑:纯化学与应用化学》2013,50(12):1637-1653
N-(Butyl-3-one)imidazole acts as an initiating adduct which is formed in the anionic polymerization of methyl vinyl ketone (MVK) induced by imidazole (Im) and is directly formed from Im and the MVK monomer. The kinetics of the anionic homopolymerization of MVK and acrylamide (AAm) under argon in the presence of the adduct were investigated in tetrahydrofuran (THF). The rate of polymerization for the MVK system is expressed as Rp = k[Adduct] [MVK], where k = 3.1 × 10?6 L/(mol·s)in THF at 30°C. The overall activation energy, Ea , was found to be 5.34 kcal/mol. The Rp for the AAm system is expressed as Rp = k[Adduct] [AAm], where k = 6.8 × 10?6 L/(mol·s) in THF at 30°C, with Ea 7.78 kcal/mol. The mechanism of the polymerization induced by the initiator adduct is discussed on the basis of these results. 相似文献
47.
48.
Acceleration of self‐consistent field convergence in ab initio molecular dynamics simulation with multiconfigurational wave function 下载免费PDF全文
The Lagrange interpolation of molecular orbital (LIMO) method, which reduces the number of self‐consistent field iterations in ab initio molecular dynamics simulations with the Hartree–Fock method and the Kohn–Sham density functional theories, is extended to the theory of multiconfigurational wave functions. We examine two types of treatments for the active orbitals that are partially occupied. The first treatment, as denoted by LIMO(C), is a simple application of the conventional LIMO method to the union of the inactive core and the active orbitals. The second, as denoted by LIMO(S), separately treats the inactive core and the active orbitals. Numerical tests to compare the two treatments clarify that LIMO(S) is superior to LIMO(C). Further applications of LIMO(S) to various systems demonstrate its effectiveness and robustness. © 2014 Wiley Periodicals, Inc. 相似文献
49.
Synthesis,Crystal Packing,and Ambipolar Carrier Transport Property of Twisted Dibenzo[g,p]chrysenes 下载免费PDF全文
Dr. Yasuyuki Ueda Dr. Hayato Tsuji Dr. Hideyuki Tanaka Prof. Dr. Eiichi Nakamura 《化学:亚洲杂志》2014,9(6):1623-1628
A versatile method for the synthesis of dibenzo[g,p]chrysene (DBC) derivatives based on regio‐ and stereoselective stannyllithiation to diarylacetylenes is described. This method affords a variety of DBCs possessing both electron‐donating and electron‐withdrawing functional groups. These twisted molecules take brickwork packing structures in single crystals. Thus, ambipolar carrier transport properties with mobility values of up to 10?3 cm2 V?1 s?1 in the amorphous state were achieved. Functional groups on DBC frameworks are considered to increase carrier mobility through the enhancement of intermolecular interactions in the brickwork packing structures. 相似文献