bluuebunny/crossref_metadata_2025_split huggingface dataset:
Development and numerical validation of a finite element model of the muscle standardized femur
Authors: Polgar K , Gill H S , Viceconti M , Murray D W , O'Connor J J 
Published: May 2003

The human femur is one of the parts of the musculo-skeletal system most frequently analysed by means of the finite element (FE) method. Most FE studies of the human femur are based on computed tomography data sets of a particular femur. Since the geometry of the chosen sample anatomy influences the computed results, direct comparison across various models is often difficult or impossible. The aim of the present work was to develop and validate a novel three-dimensional FE model of the human femur based on the muscle standardized femur (MuscleSF) geometry. In the new MuscleSF FE model, the femoral attachment of each muscle was meshed separately on the external bone surface. The model was tested under simple load configurations and the results showed good agreement with the converged solution of a former study. In the future, using the validated MuscleSF FE model for numerical studies of the human femur will provide the following benefits: (a) the numerical accuracy of the model is known; (b) muscle attachment areas are incorporated in the model, therefore physiological loading conditions can be easily defined; (c) analyses of the femur under physiological load cases will be replicable; (d) results based on different load configurations could be compared across various studies.
Synthesis and Structures of Novel Discrete Ni(II)–Ln(III) Heterodinuclear Complexes (Ln = Gd or Lu)
Authors: Kondoh Nobuyuki , Shimizu Yuko , Kurihara Masato , Sakiyama Hiroshi , Sakamoto Masatomi , Nishida Yuzo , Sadaoka Yoshihiko , Ohba Masa-aki , Okawa Hisashi 
Published: May 2003

Abstract
The first discrete NiLn heteronuclear complexes, [Ni(salabza)Ln(hfac)3] (Ln = Gd(III) and Lu(III)), were synthesized, where H2salabza and Hhfac denote N,N′-bis(salicylidene)-2-aminobenzylamine and 1,1,1,5,5,5-hexafluoroacetylacetone, respectively. Structural analyses revealed that the Ni(II) and Ln(III) ions are bridged by the two phenolate oxygen atoms of salabza2− and that the shortest intermolecular separation is &gt; 5.9 Å for the Ni–Ni distance, indicating that the present complexes consist of a discrete dinuclear NiLn unit.
Synthesis, Structure and Magnetic Property of a Tetranuclear Iron(III) Complex of “Face-to-Face” Type
Authors: Miyasato Yûji , Nogami Yoshihiro , Ohba Masaaki , Sakiyama Hiroshi , Okawa Hisashi 
Published: May 2003

Abstract
A tetranuclear iron(III) complex [{Fe2(L)(AcO)}2(O)2](PF6)2 of the macrocyclic dinucleating ligand (L2−) derived from the [2+2] condensation between 2,6-diformyl-4-methylphenol and 1,3-diaminopropane has a “face-to-face” structure, comprising two dinuclear {Fe2(L)(AcO)}3+ units connected by two oxo bridges.
Synthesis of Carboxymethyl GLA-60 Ether Derivatives Containing an Olefin in Their Chains and Their LPS-Antagonistic Activities
Authors: Nakamura Tsuyoshi , Watanabe Yukiko , Shiozaki Masao , Kanai Saori , Kurakata Shin-ichi 
Published: May 2003

Abstract
Anomeric carboxymethyl GLA-60 olefine derivatives having ether chains instead of ester chains in their side chains were synthesized and their biological activities toward both human U937 cells and mouse PEC-macrophage cells were measured. The species-specific behavior of these compounds in humans (LPS-antagonistic) and mice (very weak LPS-antagonistic, but almost inactive) found this time was different from that in humans (LPS-antagonistic) and mice (endotoxic) found in the biosynthetic precursor of lipid A, such as lipid IVa. However, this fact also shows, interestingly enough, that a difference exists in the molecular recognition between human and mouse LPS receptors.
Palladium-Catalyzed Addition of Tetragermetanes to Alkynes
Authors: Mochida Kunio , Hirakue Katsuhiko , Suzuki Kaoru 
Published: May 2003

Abstract
1,1,2,2,3,3,4,4-Octaisopropyltetragermetane (iPr2Ge)4 reacted with various alkynes in the presence of palladium complexes at 120 °C to afford 1,2,3,4-tetrahydro-1,2,3,4-tetragermins, Δ4-1,2,3-trigemolene, and 1H-germoles, depending on the kind of alkyne and the palladium complex employed. Terminal alkynes are more reactive than internal ones. Pd(dba)2-ETBP and Pd(acac)2-ETBP systems were found to serve as efficient catalysts. The mechanism of alkyne insertion reactions into the germanium–germanium bonds of (iPr2Ge)4 is discussed.
Oxidizing Ability of a Series of (Tropon-2-ylimino)pnictoranes (Pnictogen = P, As, Sb, and Bi) toward Some Alcohols
Authors: Mitsumoto Yuhki , Nitta Makoto 
Published: May 2003

Abstract
In order to gain a better understanding of the oxidizing ability of a series of (tropon-2-ylimino)pnictoranes of the general structure Ph3M=NR (R = tropon-2-yl; M = P, As, Sb, and Bi), reactions were run with some alcohols such as benzopinacol (1,1,2,2-tetraphenyl-1,2-ethanediol), benzoin, cinnamyl alcohol, 1-phenylethanol, a mixture of cis- and trans-4-t-butylcyclohexanol, 2-phenylethanol, and 1-phenyl-1,3-propandiol. Iminophosphorane oxidized only benzopinacol to give benzophenone, while both arsorane and stiborane oxidized benzopinacol and benzoin to give benzophenone and benzil, respectively. On the other hand, iminobismuthorane has appreciable oxidizing ability, and reacted with the alcohols mentioned above, except the primary alcohol, to give the corresponding carbonyl compounds. Iminobismuthorane reacted with 1-phenyl-1,3-propandiol selectively to oxidize benzyl alcohol moiety, but not a primary alcohol moiety, to give 3-hydroxy-1-phenyl-1-propanone. Thus, the oxidizing ability of a series of (tropon-2-ylimino)pnictoranes is demonstrated to be in the order of iminophosphorane &lt; iminoarsorane &lt; iminostiborane &lt; iminobismuthorane: the dipolar (degree of contribution of the Ph3M+–−NR canonical structure) and electrophilic character of pnictogen elements of a series of iminopnictoranes appear to increase their oxidizing ability when the pnictogen stands lower in the periodic table.
Reexamination of Cyclodextrin-Induced Conformational Enantiomerism of Bilirubin in Aqueous Solution
Authors: Kano Koji , Imaeda Kinuyo , Ota Kenichi , Doi Ryoji 
Published: May 2003

Abstract
A cyclodextrin (CDx)-induced conformational enantiomerism of bilirubin IXα in dianionic form (BR2−) was reinvestigated to establish the mechanism for complexation of BR2− with native CDxs, such as α-, β-, and γ-CDxs, in aqueous solution. Since previous studies have lacked NMR examinations, we concentrated our effort on measuring the 1H NMR spectra to determine the structure of the BR2−–CDx complex, where BR2− takes the (M)-helix conformation. Circular dichroism (CD) spectroscopy was also utilized. 1H NMR measurements including ROESY suggest the shallow penetration of a hydrophobic part of BR2− into the CDx cavity. 1H NMR data also show adsorption of the BR2− dianion on the outside wall of the CDx cavity. Although BR2− is adsorbed on the cavities of heptakis(2,3-di-O-methyl)- and heptakis(2,6-di-O-methyl)-β-CDxs, no enantiomerism occurred when these O-methylated β-CDxs were used in place of native CDxs. In contrast, heptakis(6-O-methyl)-β-CDx exhibits a definite (−)-to-(+) bisignate CD spectrum due to preferencial formation of (M)-helix BR2−. These results are interpreted in terms that the BR2− dianion is adsorbed on the outside wall of the asymmetrically twisted CDx cavity, and is anchored through two-point hydrogen bonding between the CO2− group(s) of BR2− and the OH groups at the 2- and 3-positions of the CDx.
Design of Reversible Low Redox Potential Systems Using Five-Membered Trichalcogenaheterocycles Containing Heavy Chalcogens; Sulfur, Selenium, and Tellurium
Authors: Nagahora Noriyoshi , Ogawa Satoshi , Yoshimura Satoko , Kawai Yasushi , Sato Ryu 
Published: May 2003

Abstract
4-Isopropyl-7-methoxy-1,3,2-benzodichalcogenastannoles and 2,2-bis(η5-pentamethylcyclopentadienyl)-1,3,2-benzodichalcogenatitanoles, a synthetic equivalent of unstable ortho-benzenedichalcogenol, were prepared from 2-isopropyl-5-methoxybenzenechalcogenols in moderate yields by ortho-lithiation, chalcogenation, and protection with dichlorodimethylstannane and bis(η5-pentamethylcyclopentadienyl)titanocene dichloride, respectively. Some of the solid-state structures of the new-type stannoles and titannoles were confirmed by X-ray crystallographic analyses. Transformation into 4-isopropyl-7-methoxy-1,2,3-benzotrichalcogenoles was successfully carried out, namely by reacting the stannoles or titannoles with electrophiles containing one sulfur or selenium unit. The molecular structures of the new trichalcogenoles were determined by NMR, IR, mass spectra, X-ray crystallographic analyses, and theoretical calculations. In particular, it was elucidated that heavier multi-chalcogen linkages, selenium-selenium and selenium–tellurium bonds in the benzotrichalcogenoles were present in the five-membered ring by multi-nuclear NMR spectra in solution and confirmed by X-ray crystallographic analyses in the solid-state. The redox properties of the trichalcogenoles were studied by cyclic voltammetry. The voltammograms exhibited well-defined reversible one-electron redox couples. New type radical cations were isolated in quantitative yields in the one-electron oxidation of the trichalcogenoles with equimolar amounts of NOPF6. The structures of the radical cation salts were analyzed by 31P-NMR, ESR spectra, elemental analyses, and theoretical calculations. One-electron reduction of the radical cations on treatment with one equivalent of samarium(II) iodide gave the neutral trichalcogenoles quantitatively.
Synthesis of Polycyclic Imines by Palladium-Catalyzed Domino Cyclization of Di- and Trienyl Ketone O-Pentafluorobenzoyloximes
Authors: Zaman Shazia , Kitamura Mitsuru , Narasaka Koichi 
Published: May 2003

Abstract
Various cyclic imines, such as spiro imines and a fused bicyclic imine, are synthesized from dienyl and trienyl ketone O-pentafluorobenzoyloximes by the domino amino-Heck reaction. Treatment of the oximes with a catalytic amount of Pd(PPh3)4 and triethylamine gives polycyclic imines in high yields via alkylideneaminopalladium(II) intermediates generated in situ by the oxidative addition of the oximes to the Pd(0) complex.
Synthesis of Primary Amines and N-Methylamines by the Electrophilic Amination of Grignard Reagents with 2-Imidazolidinone O-Sulfonyloxime
Authors: Kitamura Mitsuru , Chiba Shunsuke , Narasaka Koichi 
Published: May 2003

Abstract
2-Imidazolidinone O-sulfonyloxime reacts with various aryl and alkyl Grignard reagents as an electrophilic amination reagent, giving N-alkylated imines. The resulting imines are transformed to primary amines and N-methyl secondary amines by hydrolysis with CsOH and LiAlH4 reduction, respectively.
Friedel–Crafts Acetylation, Propionylation, and Butyrylation of Toluene Catalyzed by Solid Superacids
Authors: Nakamura Hideo , Kashiwara Yuki , Arata Kazushi 
Published: May 2003

Abstract
The liquid–solid phase acetylation of toluene with acetic anhydride was carried out over solid superacids of sulfated metal oxides (SO4/MeOx) and supported metal oxides (Me1Ox/Me2Oy) selected from the results in the benzoylation of toluene with benzoic anhydride [K. Arata, H. Nakamura, and M. Shouji, Appl. Catal. A: General, 197, 213 (2000)]. The reaction was conducted by adding dropwise a mixture of 2 mmol of acetic anhydride and 2 mL of toluene onto 0.5 g of catalyst suspended in 13 mL of toluene with stirring at 110 °C in the first period of 30 min, followed by stirring the mixture for 2 h. The yields of 2′-, 3′-, and 4′-methylacetophenones in the distribution of 9–10% 2′-, 1–2% 3′- and 89–90% 4′-isomers were 24 and 13% for the sulfated metal oxides of SO4/ZrO2 and SO4/SnO2, those by Pt and Ru promoted sulfated zirconias (Pt-, Ru-SO4/ZrO2) being 21 and 28%, respectively. The supported metal oxides of Fe2O3/ZrO2 and WO3/ZrO2 gave yields of 18 and 15%, respectively. The propionylation and butyrylation of toluene with propionic and butyric anhydrides were performed over SO4/ZrO2, SO4/SnO2, Pt-SO4/ZrO2, and Ru-SO4/ZrO2; the yields of 7–9% o- and 91–93% p-isomers were 31, 26, 32, and 44% for propionylation and 46, 29, 44, and 55% for butyrylation, respectively. The SO4/ZrO2 catalyst gave a 100% yield of 4′-methoxyacetophenone for the acetylation of anisole with acetic anhydride.
Laser Heating Dynamics of Poly(methyl methacrylate) Films Doped with Aromatic Molecules as Revealed by Analysis of Diffusion of Triplet States
Authors: Fujiwara Hisashi , Ishii Hiroshi , Ishiwata Takashi , Hayashi Takashi , Fukumura Hiroshi , Masuhara Hiroshi 
Published: May 2003

Abstract
The 248 nm laser heating dynamics of poly(methyl methacrylate) (PMMA) doped with biphenyl or p-terphenyl was studied quantitatively by the analysis of temperature-dependent T1-T1 annihilation, which is a result of the thermally-activated diffusion of the dopants. The values of the second-order rate constant k2 (M−1 s−1) for the annihilation were obtained at several temperatures (293–363 K) under weak laser excitation (2–4 mJ cm−2). Arrhenius plots of k2 for both films resulted in straight lines that were used to estimate the rate constant at higher temperatures for the simulation of T1-T1 annihilation. Under intense excitation (100–190 mJ cm−2), the T1 decays of both films occurred faster with increased laser fluence. The comparison between these observed T1 decays and the simulated ones revealed the following: (1) most of the absorbed photon energy, at least 70%, is used to increase the temperature of the polymer, (2) the cooling of the polymer, mainly due to heat transfer into the quartz substrate, slows down the diffusion of the dopants and, accordingly, the T1-T1 annihilation, and (3) the temperature at the polymer-quartz interface after laser excitation remains almost constant up to at least a few microseconds.
Development of a Colloid Chemical Process for Magnetic Seeding to Organic Dye
Authors: Takeda Shin-ichi , Yu Sung-Jin , Tari Isao , Nishijima Shigehiro , Nakahira Atsushi 
Published: May 2003

Abstract
The recovery of organic dye molecules was achieved by using a colloidal magnetic seeding process under high-gradient magnetic separation. The recovery fraction of dye molecules was dependent on the adsorption capacity of the dye molecules. A magnetic colloid can recover a much greater amount of dye molecules than magnetite particles. The adsorption of orange II molecules was found to be an irreversible process, and orange II molecule could be more tightly adsorbed on a magnetic colloid than a magnetite particle surface.
Formation and Dissociation Dynamics of Molecular Superexcited States
Authors: Hatano Yoshihiko 
Published: May 2003

Abstract
This is a survey of recent progress in experimental studies of spectroscopy and dynamics of molecules in the superexcited states. The Platzman’s concept of the superexcited states deduced from the theoretical analysis of the interaction of ionizing radiation with matter has been recently substantiated experimentally. Most of the observed superexcited states are assigned to high Rydberg states which are vibrationally (and/or rotationally), doubly, or inner-core excited, and converge to each ion state. Non-Rydberg superexcited states are also observed. The dissociation dynamics of these states as well as the products are very different from those of the lower states excited below ionization thresholds. The neutral dissociation is unexpectedly more important than ionization. Molecular superexcited states are described as reaction intermediates in some fundamentally important collision processes, e.g., electron-ion or ion-ion recombination, Penning ionization, and electron attachment, and are described also as important species in the primary processes of radiation chemistry, VUV-photochemistry, and plasmas. Comments are presented on molecular superexcited states in the condensed phase. Finally, the future perspectives of the present studies are summarized.
Biscycloaddition to [60]Fullerene: Regioselectivity and Its Control with Templates
Authors: Nakamura Yosuke , O-kawa Kyoji , Nishimura Jun 
Published: May 2003

Abstract
Compared to [60]fullerene monoadducts, there have been far fewer examples of the investigation of bisadducts, mainly due to the difficulties in their isolation and characterization. Unless appropriate templates are employed, bisadditions generally proceed with low regioselectivity, resulting in the formation of complex regioisomeric mixtures. This account deals with the regioselectivity in typical bisadditions in the absence of templates and the spectroscopic features available for the characterization of the bisadducts produced. The observed regioselectivity can be reasonably explained by a combination of the steric reasons and the coefficients of frontier orbitals in the corresponding monoadducts. Although it depends on the reactive species whether HOMO or LUMO is involved, e isomer is always preferable. In order to accomplish regioselective synthesis of bisadducts, several research groups have developed a synthetic methodology by using tethers as covalent templates. This account describes the regioselectivity in bisadditions accomplished by templating tethers, mainly focusing on Diels–Alder reactions.
Synthesis of [Al]-SSZ-31 Molecular Sieves Using [Al]-Beta Zeolite ([Al]-BEA) as Precursors
Authors: Ahedi Ranjeet Kaur , Kubota Yoshihiro , Pusparatu  , Sugi Yoshihiro 
Published: May 2003

Abstract
The aluminosilicate version of SSZ-31 ([Al]-SSZ-31) zeolite was synthesized by a new route including phase-transformation, wherein an aluminosilicate analog of beta zeolite ([Al]-BEA) was used as a precursor and 1,1,1,8,8,8-hexaethyl-1,8-diazoniaoctane dihydroxide was used as a structure-directing agent (SDA). [Al]-BEA precursors synthesized by two routes, viz. the hydrothermal (HTS) and dry-gel conversion (DGC) method, were employed for the synthesis. [Al]-SSZ-31 with a low output SiO2/Al2O3 ratio crystallized only when the precursor (SiO2/Al2O3 = 30), prepared by DGC method, was employed. Precursors synthesized by the HTS method produced highly crystalline samples, however, only in the high silica region. In general, [Al]-SSZ-31 samples over a wide range of SiO2/Al2O3 ratios could be synthesized using a precursor route. During crystallization, a phase transformation from [Al]-BEA to [Al]-SSZ-31 was observed, indicating dissolution of the beta phase, followed by its redirection towards the SSZ-31 phase in the presence of SDA. An increase in gel water helped to produce pure [Al]-SSZ-31. [Al]-SSZ-31 was found to crystallize in NaOH/SiO2 window of 0.040–0.056. Scanning electron microscopy (SEM) showed plate-like crystals of about 5 μm in size. 13C CP MAS NMR indicated that the SDA was intact inside the pores during crystallization. Furthermore, the samples were also characterized by 29Si and 27Al MAS NMR in addition to X-ray diffraction (XRD), temperature-programmed desorption of ammonia (NH3-TPD), SEM, etc.
Theory of Molecular Excitons in 1-D Crystals as Applied to a Multiple-Helix Model of Pseudoisocyanine (PIC) J Aggregates
Authors: Kanamaru Nobuaki 
Published: May 2003

Abstract
The theory of molecular excitons in one-dimensional (1-D) crystals with 3-D entities is developed as a modification of the existent theory (for 3-D crystals), starting from a settlement of the 1-D space group. Then, it is applied to one of the helix models of the PIC J aggregates, as postulated, to interpret various experimental facts, such as the importance of hydrophobic groups and evidence of a core, i.e. a building block with (at least) 8 PIC molecules. Through the development of a formalism, the absorption and rotation of light by a helix with more than two spirals (2 × 4 = 8 spirals corresponding to 4 double linear arrays, actually) are estimated and found to be consistent with the observed polarized absorption and circular dichroic spectra of the aggregates.
Coexistence of Two 1:1 Complexes of Oxyphenonium Bromide and α-Cyclodextrin
Authors: Funasaki Noriaki , Yamaguchi Hiroshi , Ishikawa Seiji , Neya Saburo 
Published: May 2003

Abstract
The complexation of 2-(2-cyclohexyl-2-hydroxy-2-phenylacetoxy)-N,N-diethyl-N-methylethanaminium bromide (oxyphenonium bromide, OB) and α-cyclodextrin (α-CD) in deuterium oxide was investigated by 500 MHz proton NMR spectroscopy, molecular mechanics, and molecular surface-area calculations. The ROESY spectrum revealed that two 1:1 complexes of OB and α-CD, the phenyl-in complex and the cyclohexyl-in complex, coexist simultaneously. The ROE intensities of intermolecular cross-peaks and molecular-mechanics calculations provided the structures of these complexes. The ROE intensities were well-correlated with the effective inter-proton distances for the estimated structures. The observed binding constant (70 dm3 mol−1) was close to the sum of the binding constants of α-CD with phenol and cyclohexanol. This agreement supported the coexistence of the two complexes, and allowed us to estimate the mole fraction of the phenyl-in complex of 0.3. The chemical shift variations (ΔδOB–CD) at full binding for aromatic protons of OB are smaller than those of the benzenesulfonate–α-CD complex. Their ratio gave another estimate of the phenyl-in complex mole fraction (0.38). The averaged structure of OB in the two complexes was estimated from a comparison between the observed and theoretical shifts for four pairs of cyclohexyl protons; the phenyl and cyclohexyl groups in the complexes are slightly more distant than those in the free state. The structures of the phenyl-in complex and the cyclohexyl-in complex, estimated by hydrophobic molecular surface-area calculations, predicted binding constants closer to the observed ones than those by molecular-mechanics calculations.
Strength of the Translation Initiation Signal Sequence of mRNA as Studied by the Quantification Method: Effect of Nucleotides at Positions from +4 to +6 upon the Recognition of ATG and Alternative Initiation Codons
Authors: Iida Yôichi , Kanagu Daisuke 
Published: May 2003

Abstract
Concerning the translation initiation signal in vertebrate mRNAs, although a consensus sequence, (GCC)GCC(A or G)CCATGG, has been proposed, the actual initiation sequences differ from it to a greater or lesser degree. Kozak monitored selection by ribosomes of the first versus second ATG codons as a function of introducing mutations at positions +4, +5 and +6 of the first ATG codon. Six different flanking codons, starting with G, strongly enhanced the selection of the first ATG codon. Except for T at position +5, ATG codon recognition was unaffected by most mutations at positions +5 and +6. These experimental results were analyzed using a quantification method proposed previously, and a 18-nucleotide sequence including ATG and nucleotides in positions +4, +5 and +6 was characterized by its sample score (strength of translation initiation signal). The experimental results were well understood based on the strength of the signal.