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Hideo Morita - One of the best experts on this subject based on the ideXlab platform.
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Peculiarities of the Anionic Copolymerization of Styrene and Dienes in Non-Polar Solvents with Li+ as Counter-ion mvb
Macromolecular Symposia, 2011Co-Authors: Marcel Van Beylen, Hideo MoritaAbstract:Summary: The anionic copolymerization of styrene and butadiene in hydrocarbon solvents initiated by lithium alkyls was first studied by Korotkov, who reported that the polymerization starts slowly and initially consumes butadiene. On exhaustion of this monomer, the reaction speeds up and then styrene polymerizes rapidly. This peculiar behaviour, which was originally explained by Korotkov by treating the monomers as solvents, butadiene being a preferential solvent for the Li+ cation, was later accounted for by considering the cross-over reactions. In this paper an in dept further explanation is given by admitting that the polymerization reactions occur through coordination of the Li + cation by the monomer followed by insertion of the monomer into the polymer chain. A preliminary MOPAC 93 (PM3) Calculation seems to confirm this interpretation.
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peculiarities of the anionic copolymerization of styrene and dienes in non polar solvents with li as counter ion mvb
Macromolecular Symposia, 2011Co-Authors: Marcel Van Beylen, Hideo MoritaAbstract:Summary: The anionic copolymerization of styrene and butadiene in hydrocarbon solvents initiated by lithium alkyls was first studied by Korotkov, who reported that the polymerization starts slowly and initially consumes butadiene. On exhaustion of this monomer, the reaction speeds up and then styrene polymerizes rapidly. This peculiar behaviour, which was originally explained by Korotkov by treating the monomers as solvents, butadiene being a preferential solvent for the Li+ cation, was later accounted for by considering the cross-over reactions. In this paper an in dept further explanation is given by admitting that the polymerization reactions occur through coordination of the Li + cation by the monomer followed by insertion of the monomer into the polymer chain. A preliminary MOPAC 93 (PM3) Calculation seems to confirm this interpretation.
Tsuneo Fujii - One of the best experts on this subject based on the ideXlab platform.
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modulation of color changing paths for flavylium salts by solvent and concentration
Journal of Photochemistry and Photobiology A-chemistry, 2004Co-Authors: Nobuaki Tanaka, Akio Katsuki, Tsuneo FujiiAbstract:The modulations of the color changing paths for flavylium salt (2-phenylbenzopyrilium, abbreviated as FV) by solvent and their concentrations have been studied by observing changes in the UV-Vis absorption spectra. The feature of the spectral changes varies with the solvent and solution FV concentration. The color of the solutions in ethanol at high concentration changed from yellow to red via green. It has been proposed that the yellow, green, and red species of FV are a monomer, a monomer with charge-transfer character, and a dimer and/or aggregate of FV, respectively. The spectral changes showed different behaviors in different solvents. In ethanol solution with a low concentration, a chalcone was generated by nucleophilic addition. The PM3 Calculation revealed a new reaction path where the green FV is converted to a chalcone in propylene glycol. The color changing paths for FVs were able to be modulated in different solvents and by their concentration change. The previous proposed scheme well explained the experimental results in various solvents.
Pei-yu Chen - One of the best experts on this subject based on the ideXlab platform.
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ONIOM DFT/PM3 Calculation on the interaction between STI-571 and abelson tyrosine kinase
Journal of Molecular Modeling, 2008Co-Authors: Yuan-zhen Xiong, Pei-yu ChenAbstract:The ONIOM2 (B3LYP/6–31G (d, p): PM3) and B3LYP/6–31G (d, p) methods were applied to investigate the interaction between STI-571 and abelson tyrosine kinase binding site. The complex of N-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)- phenyl]-benzamide (part of STI-571) and related 16 amino acid residues were found at B3LYP/6–31G (d, p) level to have hydrogen bonds and π....π stacking interaction, their binding energy via HAF optimization was −20.4 kcal mol−1. The results derived from this study agreed well with the reported observation.
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oniom dft PM3 Calculation on the interaction between sti 571 and abelson tyrosine kinase
Journal of Molecular Modeling, 2008Co-Authors: Yuan-zhen Xiong, Pei-yu ChenAbstract:The ONIOM2 (B3LYP/6–31G (d, p): PM3) and B3LYP/6–31G (d, p) methods were applied to investigate the interaction between STI-571 and abelson tyrosine kinase binding site. The complex of N-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)- phenyl]-benzamide (part of STI-571) and related 16 amino acid residues were found at B3LYP/6–31G (d, p) level to have hydrogen bonds and π....π stacking interaction, their binding energy via HAF optimization was −20.4 kcal mol−1. The results derived from this study agreed well with the reported observation.
Ya. S. Lebedev - One of the best experts on this subject based on the ideXlab platform.
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Exchange and magnetic dipole-dipole interactions in bi- and triradical complexes of Al(III), Ga(III), In(III), and Sn(IV) witho-semiquinones. PM3 Calculation
Journal of Structural Chemistry, 1997Co-Authors: G. D. Perekhodtsev, Ya. S. LebedevAbstract:Semiempirical (PM3 with CI) Calculations of exchange interactions for the triradical complexes of Al(III), Ga(III), and In(III) and the biradical complex of Sn (IV) with o-semiquinones are carried out. The results are in agreement with both qualitative theoretical assumptions and experimental data. The Calculations indicate that the superexchange via the unoccupied porbitals of the central metal ion predominantly determines the multiplicity of the ground states of the complexes. Zero-field splitting constants D are calculated; they also agree well with experimental data.
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Exchange interactions in biradical complexes of metals (II) witho-semiquinones. PM3 Calculation
Journal of Structural Chemistry, 1997Co-Authors: G. D. Perekhodtsev, Ya. S. LebedevAbstract:The energies of singlet-triplet splittings in different configurations of biradical complexes of bivalent metals Mg, Zn, Cd, and Hg with o-semiquinones are calculated semiempirically (by the PM3 method taking into account the configuration interaction). The calculated values are consistent with the qualitative theoretical predictions. The Calculations suggest that the multiplicities of the ground states of the above complexes are determined mainly by the superexchange through the unoccupied p-orbitals of the central metal ion.
Marcel Van Beylen - One of the best experts on this subject based on the ideXlab platform.
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Peculiarities of the Anionic Copolymerization of Styrene and Dienes in Non-Polar Solvents with Li+ as Counter-ion mvb
Macromolecular Symposia, 2011Co-Authors: Marcel Van Beylen, Hideo MoritaAbstract:Summary: The anionic copolymerization of styrene and butadiene in hydrocarbon solvents initiated by lithium alkyls was first studied by Korotkov, who reported that the polymerization starts slowly and initially consumes butadiene. On exhaustion of this monomer, the reaction speeds up and then styrene polymerizes rapidly. This peculiar behaviour, which was originally explained by Korotkov by treating the monomers as solvents, butadiene being a preferential solvent for the Li+ cation, was later accounted for by considering the cross-over reactions. In this paper an in dept further explanation is given by admitting that the polymerization reactions occur through coordination of the Li + cation by the monomer followed by insertion of the monomer into the polymer chain. A preliminary MOPAC 93 (PM3) Calculation seems to confirm this interpretation.
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peculiarities of the anionic copolymerization of styrene and dienes in non polar solvents with li as counter ion mvb
Macromolecular Symposia, 2011Co-Authors: Marcel Van Beylen, Hideo MoritaAbstract:Summary: The anionic copolymerization of styrene and butadiene in hydrocarbon solvents initiated by lithium alkyls was first studied by Korotkov, who reported that the polymerization starts slowly and initially consumes butadiene. On exhaustion of this monomer, the reaction speeds up and then styrene polymerizes rapidly. This peculiar behaviour, which was originally explained by Korotkov by treating the monomers as solvents, butadiene being a preferential solvent for the Li+ cation, was later accounted for by considering the cross-over reactions. In this paper an in dept further explanation is given by admitting that the polymerization reactions occur through coordination of the Li + cation by the monomer followed by insertion of the monomer into the polymer chain. A preliminary MOPAC 93 (PM3) Calculation seems to confirm this interpretation.