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21.
Hayate Saito Keita Yamamoto Yosuke Sumiya Ling‐Jun Liu Keisuke Nogi Satoshi Maeda Hideki Yorimitsu 《化学:亚洲杂志》2020,15(16):2442-2446
C?H iodination of aromatic compounds has been accomplished with the aid of sulfinyl directing groups under palladium catalysis. The reaction proceeds selectively at the peri‐position of polycyclic aryl sulfoxides or at the ortho‐position of phenyl sulfoxides. The iodination products can be further converted via iterative catalytic cross‐coupling at the expense of the C?I and C?S bonds. Computational studies suggest that peri‐C?H palladation would proceed via a non‐directed pathway, wherein neither of the sulfur nor oxygen atom of the sulfinyl group coordinates to the palladium before and at the transition state. 相似文献
22.
Shusuke Yamanaka Keita Kanda Toru Saito Yasutaka Kitagawa Takashi Kawakami Masahiro Ehara Mitsutaka Okumura Haruki Nakamura Kizashi Yamaguchi 《Chemical physics letters》2012
We assessed the applicability and basis set dependency of the B3LYP functional to investigate magnetic interactions of Mn complexes. For the purpose, we constructed a test set consisting of 16 Mn complexes with various oxidation states and structural motifs.The B3LYP results correctly reproduced magnetism and magneto–redox correlation of the standard μ-oxo motifs with superexchange paths, while it does not work for weak magnetic complexes. We also showed that a modest basis set yields results similar to those of triple-zeta plus diffuse-and-polarization functions. This basis set is expected to be a standard basis set for investigating magnetism of manganese complexes. 相似文献
23.
Jun Koyanagi Keita Takeguchi Kazuki Murai Hirokazu Furue Nobuyuki Masuda 《Molecular Crystals and Liquid Crystals》2017,656(1):54-65
Blue-phase liquid crystals form three-dimensional structures in a self-organizing manner and are similar to living tissue structures such as the teeth of mice and collagen tissues. This study presents numerical results regarding the conditions under which blue-phase liquid crystals occur. The Monte Carlo simulations are performed by employing an improved Lennard–Jones potential that considers anisotropy and chirality. The conditions for the formation of the blue phase, which vary with respect to the chirality, are examined first. The relationship between the anisotropic parameters and the chiral parameter for the formation of the blue phase is discussed. Identical blue-phase structures are obtained, even when the cell size and molecular number are varied drastically. This discussion is useful for considering the scale-up problem, which is almost always a difficult issue for molecular-scale simulations. 相似文献
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Harada T Ikeda S Hashimoto F Sakata T Ikeue K Torimoto T Matsumura M 《Langmuir : the ACS journal of surfaces and colloids》2010,26(22):17720-17725
A core-shell composite consisting of a palladium (Pd) nanoparticle and a hollow carbon shell (Pd@hmC) was employed as a catalyst for aerobic oxidation of various alcohols. The core-shell structure was synthesized by consecutive coatings of Pd nanoparticles with siliceous and carbon layers followed by removal of the intermediate siliceous layer. Structural characterizations using TEM and N(2) adsorption-desorption measurements revealed that Pd@hmC thus-obtained was composed of a Pd nanoparticle core of 3-6 nm in diameter and a hollow carbon shell with well-developed mesopore (ca. 2.5 nm in diameter) and micropore (ca. 0.4-0.8 nm in diameter) systems. When compared to some Pd-supported carbons, Pd@hmC showed a high level of catalytic activity for oxidation of benzyl alcohol into benzaldehyde using atmospheric pressure of O(2) as an oxidant. The Pd@hmC composite also exhibited a high level of catalytic activity for aerobic oxidations of other primary benzylic and allylic alcohols into corresponding aldehydes. The presence of a well-developed pore system in the lateral carbon shell enabled efficient diffusion of both substrates and products to reach the central Pd nanoparticles, leading to such high catalytic activities. This core-shell structure also provided high thermal stability of Pd nanoparticles toward coalescence and/or aggregation due to the physical isolation of each Pd nanoparticle from neighboring particles by the carbon shell: this specific property of Pd@hmC resulted in possible regeneration of catalytic activity for these aerobic oxidations by a high-temperature heat treatment of the sample recovered after catalytic reactions. 相似文献
29.
Eiji Hashimoto Yuichi Seshimo Keita Sasanuma Yuichiro Aoki Hitoshi Kanazawa Yuji Ike Seiji Kojima 《Journal of Thermal Analysis and Calorimetry》2010,99(1):45-50
The fragility of ethylene glycol and glucose aqueous solution systems has been investigated by temperature-modulated differential
scanning calorimetry (TMDSC). The frequency and temperature dependences of complex specific heat have been observed in the
vicinity of a glass-transition temperature T
g
. It is shown that the value of the fragility index m can be determined from the temperature dependence of the α-relaxation times observed by TMDSC. We have also studied the elastic
properties of these aqueous solutions by micro-Brillouin scattering, and determined these relaxation times of elastic properties
in the gigahertz range. 相似文献
30.
Given a monotone convex function on the space of essentially bounded random variables with the Lebesgue property (order continuity), we consider its extension preserving the Lebesgue property to as big solid vector space of random variables as possible. We show that there exists a maximum such extension, with explicit construction, where the maximum domain of extension is obtained as a (possibly proper) subspace of a natural Orlicz-type space, characterized by a certain uniform integrability property. As an application, we provide a characterization of the Lebesgue property of monotone convex function on arbitrary solid spaces of random variables in terms of uniform integrability and a “nice” dual representation of the function. 相似文献