-
Ilsin An, Deokkyeong Seong
2004 Volume 33 Issue 10 Pages
1232-1233
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Gold thin film is found to be soluble in chlorine-containing liquid such as 1,2-dichloroethane, NaCl, or HCl solution under illumination, especially UV shorter than 310 nm. We attribute this to the formation of gold chloride and its desorption from the surface. Atomic force microscopy study shows that the grain-like surface morphology evolves during the etch process.
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Akito Hoshino, Mikio Nakamura
2004 Volume 33 Issue 10 Pages
1234-1235
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Weakness of various neutral ligands having oxygen as coordination atom was ranked on the basis of the pyrrole proton chemical shifts of planar [Fe(TPP)L
2]
+. Furthermore, weakness of the ligands, which is difficult to determine from the NMR data of planar [Fe(TPP)L
2]
+, was successfully differentiated by the use of highly ruffled [Fe(T
iPrP)L
2]
+. Among the 10 ligands examined, THF turned out to be the weakest ligand.
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Kensuke Naka, Hideaki Itoh, Yoshiki Chujo
2004 Volume 33 Issue 10 Pages
1236-1237
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Wire-like aggregates of palladium nanoparticles with a length up to several micrometer were produced by stirring palladium(II) acetate with the G1.0 poly(amidoamine) (PAMAM) dendrimer in methanol at room temperature via self-organized wire-like templates of palladium ions and the PAMAM dendrimer.
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A. Benhmid, K. V. Narayana, A. Martin, B. Lücke, M.-M. Pohl
2004 Volume 33 Issue 10 Pages
1238-1239
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Extremely high benzyl acetate selectivity (ca. 94%) at a toluene conversion of ca. 60% was achieved over Pd–Cu–TiO
2 catalyst for the first time by gas phase acetoxylation of toluene with good long-term stability.
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Hirohisa Ohmiya, Hideki Yorimitsu, Koichiro Oshima
2004 Volume 33 Issue 10 Pages
1240-1241
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Treatment of 2-chloropyridine with benzylmagnesium chloride in the presence of a catalytic amount of cobalt(II) acetylacetonate in dioxane afforded the corresponding cross-coupling product in excellent yield. Trimethylsilylmethyl and phenyl Grignard reagents also participated in similar cross-coupling reactions.
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Pengyi Zhang, Juan Liu, Zhongliang Zhang
2004 Volume 33 Issue 10 Pages
1242-1243
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The photocatalytic degradation rate of gaseous toluene under irradiation of vacuum ultraviolet (185 nm) was 2–3 times faster than that under irradiation of 254 nm. The 185-nm VUV photolysis was greatly improved by the presence of TiO
2 photocatalyst.
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Tsutomu Ishi-i, Kentaro Yaguma, Thies Thiemann, Masataka Yashima, Kazu ...
2004 Volume 33 Issue 10 Pages
1244-1245
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Supplementary material
2,4,6-Tris[4-(1-naphthyl)phenyl]-1,3,5-triazine exhibited a high electron drift mobility of 8.0 × 10
−4 cm
2 V
−1 s
−1.
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Takashi Jobashi, Masaomi Takano, Tetsuo Hino, Katsuya Maeyama, Keigo F ...
2004 Volume 33 Issue 10 Pages
1246-1247
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In the presence of boron trifluoride etherate, some kinds of aliphatic ethers have been found to react with benzaldehyde dimethyl acetal yielding α,β-unsaturated carbonyl compounds with evolution of H
2. In this reaction, dehydrogenation of the ether undergoes in cooperation with the acetal and BF
3, which enables the ether molecule to behave as enol ether equivalent affording crossed aldol adduct via nucleophilic attack to oxycarbenium ion electrophile formed from the acetal.
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Wei Shan, Bo Wang, Ya-Hong Zhang, Bi-Yun Wu, Yi Tang
2004 Volume 33 Issue 10 Pages
1248-1249
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A new approach involving the in situ hydrolysis of diethyl carbonate in calcium-containing solution was proposed for the controlled precipitation of CaCO
3. CaCO
3 crystals with exquisite morphologies and colors have been fabricated through this approach in the presence of organic molecules.
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Atsushi Satsuma, Hitoshi Yokoi, Hiroyuki Nishiyama, Shiro Kakimoto, Sa ...
2004 Volume 33 Issue 10 Pages
1250-1251
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Direct observation of WO
3/ZrO
2 by using high-resolution TEM images revealed the formation of polytungstate cluster with a narrow size distribution ranging in 0.4–0.7 nm, and the agglomeration into monolayer tungstate after the aging at 1073 K for 100 h.
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Ken-ichi Aika, Hidenobu Kobayashi, Kenji Harada, Koji Inazu
2004 Volume 33 Issue 10 Pages
1252-1253
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A thermo-stable anion exchange resin–Raney Cu system was found as the most effective solid catalyst for low-temperature liquid-phase methanol synthesis at 373 to 393 K under 5.0 MPa of syngas (2H
2/CO). With the catalyst (20 mL of the resin and 2.0 g of Cu) suspended in methanol solution 72% of CO was converted to methanol (70%) and methyl formate (HCOOCH
3) (30%) in 4 h.
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Haijun Chen, Masaya Matsuoka, Jinlong Zhang, Masakazu Anpo
2004 Volume 33 Issue 10 Pages
1254-1255
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Cu(I)SAPO-5 catalysts prepared by a combination of ion-exchange and an evacuation treatment at high temperatures were found to exhibit a fairly high photocatalytic activity for the decomposition of N
2O into N
2 and O
2 under UV-light irradiation at 298 K. In contrast to other Cu(I) catalysts, such as Cu(I)ZSM-5, the coexistence of H
2O in the reaction system of the Cu(I)SAPO-5 scarcely affected the photocatalytic activity. The relationship between the photoluminescence behavior due to the presence of Cu(I) species and the photocatalytic activity of Cu(I)SAPO-5 have been investigated as a function of the Si/Al ratio, showing that the excited state of the Cu(I) species plays a significant role in the photocatalytic reaction as an active site for the reaction.
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Kazuaki Matsumoto, Ryotaro Tsuji, Yoshiharu Yonemushi, Tatsushi Yoshid ...
2004 Volume 33 Issue 10 Pages
1256-1257
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A mercapto-terminated linear polymer, which was prepared by a reversible addition-fragmentation chain transfer (RAFT) technique, was used to modify semiconductor nanoparticle surfaces. This modification resulted in an easier dispersion of the nanoparticles in the resins by a simple mixing process, as confirmed by transmission electron microscopy.
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Mostafa A. S. Hammam, Yasue Murata, Hideki Kinoshita, Katsuhiko Inomat ...
2004 Volume 33 Issue 10 Pages
1258-1259
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A sterically locked biliverdin derivative was synthesized by developing an efficient method for the preparation of
Z-
anti C/D-ring component toward investigation of the stereochemistry and function of the phytochrome chromophores.
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Akihide Iwase, Hideki Kato, Hiroaki Okutomi, Akihiko Kudo
2004 Volume 33 Issue 10 Pages
1260-1261
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Powders of NaTaO
3 doped with alkaline earth metal ions were prepared. Scanning electron microscopy observation revealed that NaTaO
3 crystals doped with Ca, Sr, and Ba became smaller than nondoped NaTaO
3 crystals. In addition, nano-step structures were constructed on the surfaces of NaTaO
3 doped with Ca, Sr, and Ba. The photocatalytic activity of water splitting on NaTaO
3 was improved by the doping of Ca, Sr, and Ba. It is due to the small particle size and the formation of surface nano-step structures as observed for La doping.
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Keiko Kobayashi, Hiroki Shimogawa, Akira Sakakura, Toshiaki Teruya, Ki ...
2004 Volume 33 Issue 10 Pages
1262-1263
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A novel cysteine derivative, spongiacysteine (
1), was isolated from marine sponge
Spongia sp. The gross structure was elucidated by detailed spectroscopic analysis, and the absolute stereostructure was established by its total synthesis. This compound showed moderate antimicrobial activity against rice blast fungus
Pyricularia oryzae.
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Katsuyuki Aoki, Toshiki Nagae, Rei Matsubara, Ikuhide Fujisawa
2004 Volume 33 Issue 10 Pages
1264-1265
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Tetramethylated resorcin[4]arene (MRCT) forms ‘head-to-head’ arranged self-dimers incorporating neutral guest molecules methanol, ethanol, and imidazole within the cavity, with the MRCT:guest composition of 2:2, while unsubstituted resorcin[4]arene forms 1:1 monomers, showing the significance of the methyl substituents of the MRCT rings in the capsule formation through methyl···methyl hydrophobic interactions between the facing substructures, as evidenced by X-ray diffraction.
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Hitoshi Ohishi, Masatake Tanaka, Hiroshi Kageyama, Yasuhiko Shirota
2004 Volume 33 Issue 10 Pages
1266-1267
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A novel class of amorphous molecular materials, thiophene- and selenophene-containing tris(oligoarylenyl)amines, were developed. They were found to exhibit high hole drift mobilities greater than 10
−2 cm
2V
−1s
−1 at an electric field of 1.0 × 10
5 Vcm
−1 at 293 K in their amorphous glassy states. These values are of the highest level among those reported for organic disordered systems.
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Toshio Itoh, Tetsuya Shichi, Tatsuto Yui, Hiroki Takahashi, Katsuhiko ...
2004 Volume 33 Issue 10 Pages
1268-1269
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Variation in the coloration of LDH clay-intercalated poly(diacetylenecarboxylates), i.e., poly-[
m,
n]/LDH, was found to be dependent on the conformations of the carboxylates within the hybrid which were quite sensitive to the carbon numbers,
m and
n, in the alkyl chains.
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Youwei Yao, Qiang Cai, Huizhong Kou, Hengde Li, Dan Wang, Ranbo Yu, Yu ...
2004 Volume 33 Issue 10 Pages
1270-1271
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A novel coordination polymer, [(NA)(ONA) Mn(II)]
n (HNA = nicotinic acid; H
2ONA = 2-hydroxynicotinic acid) has been hydrothermally synthesized. Its structure is constructed by mixed-ligands and chains of hexa-coordinated Mn(II) linkers: ONA groups bridge Mn ions to give the right-handed and left-handed helical [(ONA)Mn]
n chains running along (010). The helical chains are further held together by NA groups to form a novel 3-D framework.
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Hongwei Hou, Qing Yang, Chenrong Tan, Guangbin Ji, Benxi Gu, Yi Xie
2004 Volume 33 Issue 10 Pages
1272-1273
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A solution-phase route has been developed for the synthesis of cobalt phosphide nanorods, which have been characterized by techniques of X-ray diffraction (XRD), electron microscope (SEM), and X-ray photoelectron spectroscope (XPS). The microscope analysis reveals that the nanorods have width of about 10 nm and length of 200–300 nm, which exhibit paramagnetic behavior down to 2 K, determined by a commercial superconducting quantum interference device (SQUID) magnetometer.
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Akira Katoh, Mika Yamaguchi, Ryota Saito, Yusuke Adachi, Hiromu Sakura ...
2004 Volume 33 Issue 10 Pages
1274-1275
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Four kinds of vanadyl–hydroxythiazolethione complexes with VO(S
2O
2) coordination mode were newly synthesized, and demonstrated for the first time that the insulinomimetic activity apparently correlates to the Hammett’s substituent constant of the ligands.
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Bunpei Hatano, Akiko Aikawa, Hideyuki Tagaya, Hiroki Takahashi
2004 Volume 33 Issue 10 Pages
1276-1277
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The simple inclusion complex of bisphenol A (
3) with quinoline (
4) was obtained from the several solutions, and this method was useful for the recovery of
3 from the water solution.
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Sang Hyun Park, Hui Jeong Gwon, Kyung Bae Park
2004 Volume 33 Issue 10 Pages
1278-1279
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A facile one-pot synthesis of
188Re-complex as a bifunctional chelating agent for the preparation of therapeutic radiopharmaceuticals was accomplished with good labeling yields and radiochemical purity by using a tetrahydroborate exchange resin as a reducing agent for a disulfide ligand as well as the [
188Re]perrhenate ion under microwave irradiation.
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Kazunori Hirabayashi, Yoshiko Nara, Toshio Shimizu, Nobumasa Kamigata
2004 Volume 33 Issue 10 Pages
1280-1281
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A Mizoroki–Heck-type reaction of telluronium iodides with olefins proceeded under mild conditions to produce substituted olefins in high yields. The reaction required a catalytic amount of palladium(II) species and a stoichiometric amount of silver(I) acetate as an additive.
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Wei Liu, Hao-Hong Chen, Xin-Xin Yang, Man-Rong Li, Ming-Hui Ge, Jing-T ...
2004 Volume 33 Issue 10 Pages
1282-1283
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A new organically templated cadmium chlorophosphate, (C
3H
6N
2)[Cd
2Cl
2(HPO
4)
2] (C
3H
6N
2 = diprotonated imidazole) with a novel layered structure, was synthesized hydrothermally in the presence of imidazole as a structure-directing agent. This is the first example of a cadmium chlorophosphate with polymeric chains that consist of Cd–O/Cl–Cd units.
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Xinzheng Liu, Fan Guo
2004 Volume 33 Issue 10 Pages
1284-1285
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Cadmium sulfide tubular crystals, with the range of 0.5–2 mm in length, 10–20 μm in the external diameter and 3–6 μm in the wall thickness, were successfully grown in sodium hydroxide solution via a hydrothermal method at 350 °C. XRD, SEM, and XPS methods characterized the products. A possible growth mechanism for the tubular structure was also proposed.
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Sen-ichi Aizawa, Tatsuya Kawamoto, Kenji Saito
2004 Volume 33 Issue 10 Pages
1286-1287
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The phosphine-bridged Pd(II)–Pt(II)–Pd(II) trinuclear and Rh(III)–Pd(II)–Pt(II)–Pd(II)–Rh(III) pentanuclear complexes with tris[2-(diphenylphosphino)ethyl]phosphine (pp
3) ligands were successfully prepared by stepwise phosphine-bridging reaction of the terminal phosphino groups of the pp
3 ligands on the Pd(II) cores.
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Chawalit Ngamcharussrivichai, Peng Wu, Takashi Tatsumi
2004 Volume 33 Issue 10 Pages
1288-1289
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ε-Caprolactam was selectively produced through the liquid-phase Beckmann rearrangement of cyclohexanone oxime over HUSY catalyst when the by-products formation was effectively retarded by blockage of the corresponding active centers of pre-adsorbed water and benzonitrile molecules.
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Yoshiko Koizumi, Shu Seki, Anjali Acharya, Akinori Saeki, Seiichi Taga ...
2004 Volume 33 Issue 10 Pages
1290-1291
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Oligofluorenes with well-defined chain length (
n = 1–5) have been synthesized by step-by-step Suzuki coupling reaction as the basis sets of conjugated segments in polyfluorenes. Cation and anion radicals of oligofluorenes (
n > 2) showed intense and clear three infrared absorptions attributed to transitions between SOMO state delocalized over fluorene moieties and valence (HOMOs) or conduction states (LUMOs) in the backbone. The transition energies of the IR band decreased linearly from 1.2 to 0.55 eV in the range of unit number while 1-D exciton transition energies showed apparent saturation at
n > 5. This implied that delocalization degree of excess electrons or holes along fluorene chains would saturate at larger number of units than that of neutral excitons.
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Sujin Kim, Hyun-Seung Ryu, Hyunho Shin, Hyun Suk Jung, Kug Sun Hong
2004 Volume 33 Issue 10 Pages
1292-1293
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Nucleation of hydroxyapatite (HAP) nanocrystals from amorphous calcium phosphate (ACP) nanoparticles in a stoichiometric calcium/phosphate aqueous solution was directly observed by dark field transmission electron microscopy. This observation is a direct evidence of internal arrangement process for the ACP–HAP conversion, while it is against the view of ACP dissolution/reprecipitation for HAP formation in a stoichiometric calcium/phosphate aqueous solution.
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Xiangying Chen, Zhenghua Wang, Xiong Wang, Junxi Wan, Jianwei Liu, Yit ...
2004 Volume 33 Issue 10 Pages
1294-1295
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Metastable Ni
3S
4 with good crystallinity has been firstly synthesized via a single-source approach using nickel diethyldithiocarbamate as precursor under hydrothermal conditions. The optical properties of the as-prepared Ni
3S
4 are evaluated. It is found that the reaction temperature is of importance to the formation of Ni
3S
4 crystallites.
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Jean-Cyrille Hierso, Vladimir V. Ivanov, Régine Amardeil, Phili ...
2004 Volume 33 Issue 10 Pages
1296-1297
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As a powerful route to multidentate ferrocenylphosphines, the synthetic strategy which consists in successively reacting FeCl
2 with the suitably substituted cyclopentadienyllithium salts was carried out. The new mixed diaryl/alkyl triphosphine 1,2-bis(diphenylphosphino)-1′-(diisopropylphosphino)-4-
tert-butylferrocene, Fc(P)
2tBu(P
iPr), was obtained in good yield (70%). A very rare
through-space nuclear spin–spin coupling
JCP = 5.5 Hz was evidenced from its reported
13C NMR and X-ray molecular structure characterizations.
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Akihiro Orita, Takehiko Nakano, Taisaku Yokoyama, Govindarajulu Babu, ...
2004 Volume 33 Issue 10 Pages
1298-1299
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The arylene–ethynylene arrays involving pyridine were constructed successfully by taking advantage of double elimination reaction of β-substituted sulfones (sulfoximines) which are easily accessible from arylmethyl sulfones (sulfoximines) and aromatic aldehydes. This protocol was utilized for synthesis of an enantiopure arylene–ethynylene framework bearing a binaphthyl stereogenic core.
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Keiko Nunokawa, Tetsuya Sunahara, Satoru Onaka, Kazuya Okazaki, Hiroyu ...
2004 Volume 33 Issue 10 Pages
1300-1301
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A novel Au
12 supramolecule (
12) composed of two-, three-, and four-coordinated Au(I) centers was constructed on the S
3 scaffolding (trithiocyanurate, S
3C
3N
33−).
12 can be regarded as a tetramer of the Au
3 unit, [AuP(3-CF
3–C
6H
4)
3]
3(S
3C
3N
3) by losing four P(3-CF
3–C
6H
4)
3 ligands upon tetramerization. A congener of the monomer unit [AuP(2-py)(C
6H
5)
2]
3(S
3C
3N
3) (
2) was also synthesized; X-ray study on
2 revealed in turn a monomer structure.
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Koichiro Jitsukawa, Mamoru Mizutani, Hidekazu Arii, Ichiro Kubo, Yasuy ...
2004 Volume 33 Issue 10 Pages
1302-1303
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Characteristics of pyrimidine bases are demonstrated on the crystals of the ternary copper(II) complexes consisting of bpy and pyrimidine-amino acid. Hemiprotonated CH
+:C pair is important for the formation of intermolecular triple hydrogen bonding interaction, mimicking
i-motif of DNA. The electron-donating effect in thymine ring among pyrimidine bases also promotes intermolecular π–π stacking interaction.
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Mitsuo Sato, Yasuhiko Gunji, Taketo Ikeno, Tohru Yamada
2004 Volume 33 Issue 10 Pages
1304-1305
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Aerobic oxidation with the combined use of phenylsilane and a manganese complex catalyst was successfully applied to the α,β-unsaturated carboxamide containing a
C2-symmetrical chiral auxiliary to afford the corresponding α-hydroxycarboxamide in good-to-high yield with high stereoselectivity.
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Kazumasa Yazu, Mitsunori Makino, Koji Ukegawa
2004 Volume 33 Issue 10 Pages
1306-1307
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Dibenzothiophenes are oxidized effectively with H
2O
2 in the presence of acid catalysts in a tetradecane/AcOH biphasic system. The oxidation proceeds in the AcOH phase and most of the oxidation products stay there, resulting in the successive removal of the dibenzothiophenes from the tetradecane phase. Using this biphasic oxidation system can effectively reduce the sulfur content in diesel oil.
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Sandra Lock, Norikazu Miyoshi, Makoto Wada
2004 Volume 33 Issue 10 Pages
1308-1309
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A new solvent-free procedure for the synthesis of β-amino carbonyl compounds in generally moderate to excellent yields has been developed. Three-component Mannich-type couplings between aldehydes (aromatic, aliphatic, alicyclic, and heterocyclic), aromatic amines and silyl enol equivalents proceeded smoothly on a conveniently prepared and reusable phosphoric acid-silica gel solid support.
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Seungdo Kim, Young-Chun Kim, Eun-Suk Jang
2004 Volume 33 Issue 10 Pages
1310-1311
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This paper demonstrates how to derive Arrhenius parameters as well as reaction model of pyrolysis reaction of high density polyethylene (HDPE) from isothermal kinetic data. We introduced a state-of-the-art thermobalance that enables to record a weight decrease with time under pure static condition. As a result of comparing experimental reduced time plots (RTPs) with theoretical ones, the pyrolysis reaction of HDPE accommodates “contracting cylinder” model, allowing its model to be 2(1−α)
1/2. The reaction model derive here was used to evaluate each Arrhenius parameters from isothermal and non-isothermal data. A couple of evidences strongly support the properness of the reaction model derived from RTP and the corresponding Arrhenius parameters.
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Toru Odani, Shuji Okada, Chizuko Kabuto, Tatsumi Kimura, Hiro Matsuda, ...
2004 Volume 33 Issue 10 Pages
1312-1313
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Solid-state polymerization of 4,4′-butadiynedibenzylammonium disorbate was investigated. The quantitative polymer yield of the diene moieties was achieved under UV-, X-ray, and γ-ray irradiation, whereas the conversion of diyne moieties was low. X-ray crystal structure analyses of monomer and polymer crystals show the polymerization proceeded under topochemical polymerization mechanism indeed.
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Zhen-Hua Liang, Ying-Jie Zhu
2004 Volume 33 Issue 10 Pages
1314-1315
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Single-crystalline CuO nanoleaves with an average thickness of about 10 nm and with lateral sizes of hundreds of nanometers to several micrometers have been successfully synthesized by microwave-heating of an aqueous solution containing copper salt and sodium hydroxide. CuO nanoleaves were characterized by powder X-ray diffraction (XRD), transmission electron microscopy (TEM), selected area electron diffraction (SAED), and UV–vis absorption spectrum. The band gap of CuO nanoleaves was estimated to be ≈2.13 eV, which shows significant blue-shift compared with that of the bulk.
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Yusuke Yamazaki, Ken-ichi Fujita, Ryohei Yamaguchi
2004 Volume 33 Issue 10 Pages
1316-1317
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Addition reactions of ethynyltrimethylsilane to various quinolines and isoquinolines activated by acyl chloride are catalyzed with a few Ir-complexes to afford 2-trimethylsilylethynyl-1,2-dihydroquinolines and 1-trimethylsilylethynyl-1,2-dihydroisoquinolines in good to high yields.
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Lianhai Lu, Roland A. Fischer
2004 Volume 33 Issue 10 Pages
1318-1319
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Nano Cu
2O particles with size of about 7 nm were directly coated on the surface of ZnO seeds by UV light-induced photoreduction of Cu(NO
3)
2·3H
2O, forming Cu
2O/ZnO nanocomposites with a core-shell structure.
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Yue Zhang, Qing Peng, Xun Wang, Yadong Li
2004 Volume 33 Issue 10 Pages
1320-1321
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The monodisperse ZnS nanospheres were synthesized by a solvothermal method. The nanospheres were characterized using XRD, TEM, UV–vis, and photoluminescence spectra. The results demonstrate that ZnS nanospheres are highly crystalline. The strong photoluminescence emission at 450 nm (blue) can be observed in the ZnS nanospheres.
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Kohei Gotoh, Yasutaka Matsuura, Fuminori Hatanaka, Setsuko Sato, Shinz ...
2004 Volume 33 Issue 10 Pages
1322-1323
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We have studied in detail the electronic effect on the reactions of π-allylpalladium with nucleophiles during the reactions of 2-arylsulfonyloxy-3-chloroprop-1-ene with diethyl malonate. The reaction rates increase increasing with the electron-withdrawing effects. We have also shown some synthetic utilization using these 2-arylsulfonyloxyprop-1-enes.
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Katsuyuki Iwanami, Takeshi Oriyama
2004 Volume 33 Issue 10 Pages
1324-1325
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A variety of cyanohydrin alkyl ethers were readily prepared from aldehydes with trimethylsilyl cyanide and alkoxy-trimethylsilane under the influence of a catalytic amount of iron(III) chloride in a convenient one-pot procedure.
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Seung Hoon Han, Tae Sung Si, Sang Man Koo
2004 Volume 33 Issue 10 Pages
1326-1327
Published: 2004
Released on J-STAGE: September 11, 2004
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Using aromatic desilylation reaction, monodispersed porous hollow silica particles with spherical shape could be prepared from hollow PPSQ particles via simple treatment with fuming sulfuric acid.
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Yoshihiro Mizukami
2004 Volume 33 Issue 10 Pages
1328-1329
Published: 2004
Released on J-STAGE: September 11, 2004
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Electron densities of highest occupied molecular orbitals (HOMO) of 75 congeners of chlorinated dibenzo-
p-dioxins and a nonchlorinated dibenzo-
p-dioxin were calculated. HOMO electron densities are localized mainly in out of plane π orbitals of the 12 carbons and 2 oxygens. These HOMO densities were used as variables in a multivariate statistical analysis. By principal component analysis, the 76 dioxins were classified according to their character. The most toxic dioxins have large negative values of the third principal component scores.
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