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51.
Denis Mashkovtsev Wataru Mizukami Jacek Korchowiec Anna Stachowicz-Kuśnierz Yuriko Aoki 《Journal of computational chemistry》2020,41(25):2203-2212
The elongation method with intermediate mechanical and electrostatic embedding (ELG-IMEE) is proposed. The electrostatic embedding uses atomic charges generated by a charge sensitivity analysis (CSA) method and parameterized for three different population analyses, namely, the Merz–Singh–Kollman scheme, the charge model 5, and the atomic polar tensor. The obtained CSA models were tested on two model systems. Test calculations show that the electrostatic embedding provides several times of decrease in the difference of energies of testing and reference calculations in comparison with the conventional elongation approach (ELG). The mechanical embedding is implemented in a combination of the conventional elongation method and the ONIOM approach. Moreover, it was demonstrated that the geometry optimization with the ELG-IMEE reduces the errors in the optimized structures by about one order in root-mean-square deviation, when compared to ELG. 相似文献
52.
We investigated the fluorescent properties, including the excited-state intermolecular proton transfer, of urea derivatives comprising a coumarin ring, which is a widely used fluorophore. We prepared two different coumarin–urea derivatives, 6CU and 7CU, which bear a urea-based substituent at the 6 and 7 positions of a coumarin ring, respectively. In the presence of the acetate ion, 7CU showed additional tautomer fluorescence emission with respect to 6CU, indicating that tautomer formation depends on the positions of the urea-based substituent on the coumarin ring. Thus, the resonance structures of urea derivatives might play an important role in the behavior of dual fluorescence, which is an important phenomenon applicable to photochemical anion sensing. Moreover, in order to further improve the fluorescence properties of the mentioned derivatives, a CF3 group was introduced in a phenyl ring opposite to a coumarin ring. The fluorescence quantum yield of 7CUCF3 thus synthesized was 65 times as large as that of 7CU, an observation that renders 7CUCF3 a suitable anion sensor candidate. The results of this study will contribute to the development of new molecular designs for highly fluorescent sensing. 相似文献
53.
Prof. Dr. Masahiro Sadakane Sachie Moroi Yoshifumi Iimuro Dr. Natalya Izarova Prof. Dr. Ulrich Kortz Prof. Dr. Shinjiro Hayakawa Kazuo Kato Dr. Shuhei Ogo Dr. Yusuke Ide Prof. Dr. Wataru Ueda Prof. Dr. Tsuneji Sano 《化学:亚洲杂志》2012,7(6):1331-1339
Ruthenium(III)‐substituted α‐Keggin‐type silicotungstates with pyridine‐based ligands, [SiW11O39RuIII(Py)]5?, (Py: pyridine ( 1 ), 4‐pyridine‐carboxylic acid ( 2 ), 4,4′‐bipyridine ( 3 ), 4‐pyridine‐acetamide ( 4 ), and 4‐pyridine‐methanol ( 5 )) were prepared by reacting [SiW11O39RuIII(H2O)]5? with the pyridine derivatives in water at 80 °C and then isolated as their hydrated cesium salts. These compounds were characterized using cyclic voltammetry (CV), UV/Vis, IR, and 1H NMR spectroscopy, elemental analysis, titration, and X‐ray absorption near‐edge structure (XANES) analysis (Ru K‐edge and L3‐edge). Single‐crystal X‐ray analysis of compounds 2 , 3 , and 4 revealed that RuIII was incorporated in the α‐Keggin framework and was coordinated by pyridine derivatives through a Ru? N bond. In the solid state, compounds 2 and 3 formed a dimer through π? π interaction of the pyridine moieties, whereas they existed as monomers in solution. CV indicated that the incorporated RuIII–Py was reversibly oxidized into the RuIV–Py derivative and reduced into the RuII–Py derivative. 相似文献
54.
We present the validity of in-line-type differential push-pull methods using segmented gratings with respect to arrangement
errors by numerical calculation for the first time. In these differential push-pull methods, the segmented gratings for generating
subspots are divided into more than two regions, each with a specific width and a specific phase value, and are ideally arranged
on the optical axis. We calculate tracking error signals in these methods with respect to the arrangement errors against the
optical axis under parameter conditions of the widths of the segmented regions of the gratings. The obtained results show
that the grating with a simpler configuration with two regions reveals good compatibility between DVD-recordable (DVD-R) and
DVD-random access memory (DVD-RAM) compared with those with three or four regions, when the arrangement error is less than
10% of the radius of the incident laser beam. 相似文献
55.
Quasi-solid-state dye-sensitized solar cells using room temperature molten salts and a low molecular weight gelator 总被引:1,自引:0,他引:1
Kubo W Kitamura T Hanabusa K Wada Y Yanagida S 《Chemical communications (Cambridge, England)》2002,(4):374-375
A dye-sensitized solar cell fabricated using the room temperature molten salt, 1-hexyl-3-methylimidazolium iodide, iodine and a low molecular weight gelator as a quasisolid-state electrolyte showed a 5.0% light-to-electricity conversion efficiency under AM 1.5 irradiation, and high-temperature stability. 相似文献
56.
Hiroshi Onoue Masayuki Narisada Shoichiro Uyeo Hiromu Matsumura Kyo Okada Toshisada Yano Wataru Nagata 《Tetrahedron letters》1979,20(40):3867-3870
Allylazetidinones , , prepared by coupling of allylcoppers with chloroazetidinones , , were converted into carbapenem esters , – using an Emmons-Horner reaction to introduce the 6-side chain and an intramolecular Wittig reaction to form the carbapenem ring system. 相似文献
57.
Tamejiro Hiyama Hiroyuki Saimoto Koji Nishio Masaki Shinoda Hajime Yamamoto Hitosi Nozaki 《Tetrahedron letters》1979,20(22):2043-2046
A new method is reported for constructing α-methylene-γ-butyrolactone moiety under neutral, anhydrous conditions. Olefin-dibromocarbene adducts are transformed to methyl 1-(N,N-dimethylaminomethyl)cyclopropanecarboxylates which in turn are treated with trimethylsilyl iodide and the crude products distilled to give the title compounds with high regio- and stereoselectivity. 相似文献
58.
The border luminance of the test stimulus between the natural and unnatural object color, yynBu was obtained for different spatial sizes of the immediate surround to prove that nBu can be determined based on a new recognized visual space of illumination (RVSI) that is assumed to be constructed for the immediate surround separately from the RVSI for the subjects room itself. The nBu of five test stimuli were determined for six different sizes covering from zero to 1866 cm2 with four different lightnesses, N4, N6 and N8, while keeping the room illuminance constant at 100 or 600 lx. The results showed that luminance of the border nBu gradually decreased as the size of the immediate surround was increased and that the decrease was larger for immediate surround with lower lightness. The results were interpreted as showing a new RVSI constructed for the spatial extent of the immediate surround of the test stimulus, and the RVSI was more completely constructed for larger spatial size of the immediate surround. © 2005 The Optical Society of Japan 相似文献
59.
Toshinobu?YogoEmail author Reimon?Fukuzawa Wataru?Sakamoto Shin-ichi?Hirano 《Journal of nanoparticle research》2005,7(6):633-640
Nanocrystalline BaTiO3 particles modified with polarizable ligands were synthesized through hydrolysis of modified metal–organics below 100°C. BaTiO3 precursor was synthesized from barium metal, titanium isopropoxide and polarizable ligands in a mixture of ethanol and 2-ethoxyethanol.
The modified Ba–Ti complex alkoxide was hydrolyzed yielding BaTiO3 particles modified with organics. The crystallinty of nanometer-sized particles was dependent upon the hydrolysis conditions,
and increased with increasing water amount and time. The nanocrystalline particles were identified to be BaTiO3 by X-ray diffraction (XRD) and electron diffraction. A fluid consisting of modified BaTiO3 particles and silicone oil revealed a typical electrorheological (ER) behavior on applying DC field. The ER behavior was
found to depend upon the kind of ligand. 4-Fluorobenzyloxy modifier revealed the highest yield stress in the ER measurement
among 4-substitued benzyloxy ligands examined. 相似文献
60.
Tanaka Y Hoshino W Shimizu S Youfu K Aratani N Maruyama N Fujita S Osuka A 《Journal of the American Chemical Society》2004,126(10):3046-3047
When heated, bis-Cu(II) octaphyrin(1.1.1.1.1.1.1.1) is quantitatively split into two Cu(II) porphyrins both in solution and film states, which is accompanied by large absorption spectral changes. 相似文献