bluuebunny/crossref_metadata_2025_split huggingface dataset:
Study on the Structure and Vibrational Dynamics of Functional Molecules and Molecular Clusters by Double Resonance Vibrational Spectroscopy
Authors: Ebata Takayuki 
Published: February 2009

Abstract
Structure and dynamics of gas-phase molecules and their clusters formed in a supersonic jet has been a great interest to many researchers. Studies on these simple systems provide us with the fundamental concept of many physical and chemical phenomena observed in bulk systems. These studies are also important for the verification of theoretical prediction and quantum chemical calculations. Especially molecular clusters have been thought to be a good model for molecular level understanding of intermolecular interaction and relaxation in condensed phase. However, until the beginning of 1990, studies of molecular clusters mainly concentrated on electronic spectroscopy and very few studies were reported for vibrational spectroscopy. On the other hand, vibrational spectroscopy is essential in condensed phase, and there has been a gap between cluster science and condensed phase science. In 1993 we first reported infrared (IR)–ultraviolet (UV) double resonance spectroscopy of the OH stretching vibration of phenol and its hydrated clusters in a supersonic jet. The observed vibrational spectra showed a characteristic feature of the H-bonding, that is a larger frequency shift as well as broadening of the OH stretching band, and the structures were unambiguously determined with the aid of quantum chemical calculation. It is not too much to say that the combination of double resonance vibrational spectroscopy and quantum chemical calculation has become a very popular method in cluster science. In this paper, we describe various double resonance vibrational spectroscopies in frequency domain. Typical examples of application are shown; determination of H-bonded clusters of benzonitrile, conformer selective vibrational spectroscopy for l-phenylalanine and its hydrated cluster, and study of the encapsulation structure of guest atom and molecules by functional molecules, calixarene and crown ether. Finally, time-domain studies for the dynamics of the vibrations are described. Picosecond IR–UV pump–probe spectroscopy is applied to study the vibrational energy relaxation (VER) of the OH stretching vibration of isolated aromatic molecules and the H-bonded clusters.
Molecular Structure of Chlorocycloheptane in Inclusion Compound with 9,9′-Bianthryl and Gelation during Crystallization
Authors: Toyota Shinji , Okamoto Yohei , Ishikawa Takeharu , Iwanaga Tetsuo , Yamada Masanori 
Published: February 2009

Abstract
9,9′-Bianthryl formed an inclusion compound with chlorocycloheptane in a 2:1 ratio. X-ray analysis revealed that two guest molecules were accommodated in a cavity surrounded by eight host molecules. The guest molecules were conformationally fixed in each cavity into either of two twist-chair forms that differed in the position of the chloro group. These conformations were compared with the calculated ones for chlorocycloheptane itself by DFT calculation. When the inclusion compound was prepared from a concentrated solution of 9,9′-bianthryl in chlorocycloheptane, the gelation was followed by crystallization. This phenomenon is unusual for relatively small molecules lacking strong intermolecular interactions.
Density Functional Study on Core Ionization Spectra of Cytidine and Its Fragments
Authors: Thompson Alexander , Saha Saumitra , Wang Feng , Tsuchimochi Takashi , Nakata Ayako , Imamura Yutaka , Nakai Hiromi 
Published: February 2009

Abstract
The sugar–base correlation of cytosine (base) and deoxyribose (sugar) moieties of cytidine is investigated based on their inner-shell electronic structural information. A recently developed density functional theory (DFT) model, CV-B3LYP, with a Gaussian-type basis set of 6-311G**, and the DFT-LB94 model with a Slater-type basis set of TZ2P are employed to calculate inner shell ionization energies. The results reveal that the corresponding geometry of cytidine is not significantly different from its fragments, i.e., cytosine and deoxyribose. Changes in charge distribution of cytidine with respect to cytosine and deoxyribose concentrate on the local C sites in the base pyrimidine ring and sugar ring, as indicated by the atomic Hirshfeld charges. The O-K, N-K, and C-K spectra of cytidine inherit the aromatic signature in cytosine, suggesting that the role of the aromatic ring is a buffer to diffuse the changes brought in by the addition of the deoxyribose moiety. Formation of cytidine, however, substantially changes the C-K spectra of the deoxyribose moiety. In general, the correlated O-K, N-K, and C-K sites of cytidine exhibit small red shifts with respect to the cytosine base, whereas the O-K and C-K sites of cytidine show blue shifts in comparison with those of deoxyribose.
Magnetic Ordering in Organic-Radical Assemblies. II
Authors: Hatanaka Masashi , Shiba Ryuichi 
Published: February 2009

Abstract
Intermolecular distance dependence on ferromagnetic interactions in organic-radical assemblies was deduced by using molecular orbital methods. It was shown that non-bonding molecular orbitals (NBMOs) were subject to orbital mixing to form localized NBMOs. The high-spin stabilities had maxima when magnitude of intra- and intermolecular resonance integrals was nearly equal. From amplitude pattern analysis of NBMOs, the origin of the maxima was attributed to itinerant character of the non-bonding electrons in the proper intermolecular distance regions. Our analysis was supported by theoretical calculations.
Alkyl-Substitution Effect of the Diamine on Coordination Geometry and Ligand-Field Strength of Nickel(II) Mixed-Ligand Complexes Containing N-Alkylethylenediamine, Acetylacetonate, and Nitrate Ligands
Authors: Shirase Hitoshi , Saito Mariko , Arakawa-Itoh Machiko , Fukuda Yutaka 
Published: February 2009

Abstract
Structures and spectral properties have been investigated for nickel(II) mixed-ligand complexes, [Ni(Me4en)(acac)(NO3)] (1), [Ni(EtMe3en)(acac)(NO3)] (2), [Ni(asym-Et2Me2en)(acac)(NO3)] (3), [Ni(Et3Meen)(acac)(NO3)] (4), and [Ni(Et4en)(acac)(NO3)] (5) (Me4en = N,N,N′,N′-tetramethylethylenediamine, EtMe3en = N-ethyl-N,N′,N′-trimethylethylenediamine, asym-Et2Me2en = N,N-diethyl-N′,N′-dimethylethylenediamine, Et3Meen = N,N,N′-triethyl-N′-methylethylenediamine, Et4en = N,N,N′,N′-tetraethylethylenediamine, acac = acetylacetonate). The crystal structures of complexes 2 and 3 have been determined. These complexes have 6-coordinated octahedral (Oh) structure with a bidentate nitrate in the solid state as well as in 1,2-dichloroethane or acetone solution, while the nitrate partially dissociates in nitromethane to establish an equilibrium with square-planar (Sp) form [Ni(acac)(diam)]+ where diam represents a diamine. The degree of dissociation of NO3− increases in the order of diam: Me4en &lt; EtMe3en &lt; asym-Et2Me2en &lt; Et3Meen &lt; Et4en, indicating that the bulkier diamine more favors the Sp form. This relative stabilization of the Sp form can be attributed to relief of the steric strain in the Oh species. Effects of bulky substituents in the diamine on the ligand-field strength are also discussed.
Synthesis of Prenylarenes and Related (Multisubstituted Allyl)arenes from Aryl Halides and Homoallyl Alcohols via Palladium-Catalyzed Retro-Allylation
Authors: Iwasaki Masayuki , Yorimitsu Hideki , Oshima Koichiro 
Published: February 2009

Abstract
The reactions of aryl halides with 2,3,3-trimethyl-4-penten-2-ol in the presence of a palladium catalyst result in prenyl transfer from the alcohol to aryl halides via retro-allylation, yielding prenylarenes. Other multisubstituted allyl groups such as the 2,3-dimethyl-2-butenyl group are introduced to aromatic rings.
An Inorganic–Organic Hybrid Possessing a Two-dimensional Ti–O Network and Surface Ethoxy Groups Prepared via a Reaction of Titanium Oxychloride with Lithium Ethoxide
Authors: Watanabe Natsuki , Kamochi Yoshitaka , Tahara Seiichi , Kumada Nobuhiro , Sugahara Yoshiyuki 
Published: February 2009

Abstract
A new layered inorganic–organic hybrid possessing a Ti–O network has been prepared by a reaction between titanium oxychloride (TiOCl) and lithium ethoxide (LiOEt) at 120 °C for 7 days. The XRD analysis indicates that the interlayer distance of TiOCl increases from 0.80 to 1.19 nm, and the solid-state 13C NMR spectroscopy and elemental analysis show partial substitution of ethoxy groups for chlorine atoms.
Catalytic atropo-Enantioselective Preparation of Axially Chiral Biaryl Compounds
Authors: Ashizawa Tomoko , Yamada Tohru 
Published: February 2009

Abstract
The atropo-enantioselective ring-opening of biaryl lactones with methanol was catalyzed by an optically active AgBF4–phosphine complex to afford axially chiral biaryl compounds. The addition of triisobutylamine provided a dramatic rate acceleration in the reaction. Various types of axially chiral biaryl compounds were obtained with high enantioselectivity.
Radical Addition of Alkyl Halides to 2-Methylene-1,3-dithiane Monoxide as a Ketene Equivalent
Authors: Yoshida Suguru , Yorimitsu Hideki , Oshima Koichiro 
Published: February 2009

Abstract
Radical addition reaction of alkyl halides with ketene dithioacetal monoxide in the presence of tributyltin hydride and a catalytic amount of 2,2′-azobis(isobutyronitrile) (AIBN) proceeds smoothly to provide the corresponding adducts in moderate to high yields.
Preparation of Porous Conjugated Polymers Using Amphiphilic Triblock Copolymers PEO–PPO–PEO as Structure-directing Agents
Authors: Kimura Mutsumi , Osawa Terutsune , Adachi Naoya , Tatewaki Yoko , Fukawa Tadashi , Shirai Hirofusa 
Published: February 2009

Abstract
Use of amphiphilic triblock copolymers PEO–PPO–PEO to direct the organization of polymerizing organic monomers has resulted in the preparation of porous poly(p-phenylene vinylene) with an uniform pore size of 3.8 nm. The fluorescence was significantly quenched by the immersion in the solution of vitamin K3.
Pd/Graphite as a Superior Catalyst for the Direct Synthesis of Hydrogen Peroxide from H2 and O2
Authors: Hu Bizhong , Zhang Qinghong , Wang Ye 
Published: February 2009

Abstract
Graphite was found to be a superior support for Pd catalyst for the direct synthesis of H2O2 from H2 and O2. The Pd/graphite catalyst prepared by HCHO reduction showed much higher H2O2 formation activity and selectivity than that prepared by impregnation. The size and morphology of Pd nanoparticles may play roles in H2O2 formation. The worm-like small Pd nanoparticles over graphite surfaces exhibited higher catalytic performances in H2O2 formation.
Effects of Trehalose on the Swelling Behavior of Hydrogel —Visualization of the Preferential Hydration of Disaccharides—
Authors: Furuki Takao , Ito Taichi , Asakawa Naoki , Inoue Yoshio , Sakurai Minoru 
Published: February 2009

Abstract
We study effects of trehalose on the swelling behavior of hydrogel, exemplified here by agarose. Its volume increase on immersion into water is suppressed in the presence of disaccharides, the extent of which lies in the order, sucrose &lt; maltose &lt; trehalose. Such tendency is attributable to the relatively higher hydration ability of trehalose.
Novel automated pulse immunoassay for human alpha-fetoprotein
Authors: Iwata Keisuke , Kanayama Yukitoshi , Sahara Tadayuki , Karube Isao , Inaba Nobuo , Fujino Shinji , Kawano Mikihiko , Sakurabayashi Ikunosuke 
Published: February 2009

Background To improve current alpha-fetoprotein (AFP) assays, which are expensive and time-consuming, a specific AFP reagent has been developed for practical use in our newly developed high-speed, highly sensitive pulse immunoassay (PIA) system, in which a latex immunoagglutination reaction is carried out under a high-frequency pulse voltage, leading to an enhanced immunological reaction. Methods We evaluated the assay performance (reproducibility, sensitivity, dilution linearity, interference) of the newly developed automated AFP PIA compared with the current AFP assay. Results Using pooled serum samples, the within-run reproducibility resulted in a correlation variation of 3.6–4.7%. The AFP assay detection limit was determined to be 2.5 μg/L. Linear sequential dilution was found up to nearly 700 μg/L. Even up to an AFP concentration of 1.0 g/L, the prozone phenomenon was not observed. Free and conjugated bilirubin, haemolytic haemoglobin, chyle and rheumatoid factor did not show any test interference. Using AFP-positive serum samples from 114 patients, the correlation between our PIA and a chemiluminescence immunoassay resulted in an excellent correlation coefficient of 0.994. Conclusions The performance of AFP reagents in the PIA device shows that the system has excellent speed and equal sensitivity and specificity compared with the most highly sensitive conventional method. Our PIA system thus appears ready for use in the clinical diagnosis setting.
Liquid chromatography-mass spectrometry measurement of tacrolimus in finger-prick samples compared with venous whole blood samples
Authors: Keevil Brian G , Fildes James , Baynes Anna , Yonan Nizar 
Published: February 2009

Background Finger-prick sampling is an alternative strategy for monitoring immunosuppressive drug concentrations that could be useful in reducing outpatient visits. We investigated the correlation between venous and finger-prick samples in a group of adult thoracic transplant patients. Methods Blood samples ( n = 65) for the measurement of whole blood tacrolimus were collected from adult heart ( n = 18) and lung transplant ( n = 20) recipients receiving tacrolimus-based immunosuppressive therapy and a finger-prick sample was taken at the same time. Results Between-batch assay imprecision (coefficient of variation [CV], %) for the last 12 months ( n = 270) at concentrations of 3.5, 6.9 and 13.9 μg/L was 8.0%, 5.4% and 5.2%, respectively. Passing and Bablok regression analysis between finger-prick and venous blood showed finger-prick tacrolimus = 1.02 (venous blood tacrolimus) −0.06. Bland–Altman analysis showed good agreement with a bias of 0.114 μg/L and 95% limits of agreement from −1.0 to 1.2 μg/L. Conclusions The liquid chromatography mass spectrometry methodology that we have developed has the potential to allow patients or their carers to collect finger-prick blood samples at home and send them to the laboratory using the routine mail service. We believe that finger-prick blood sampling has an important role to play in the care of transplant patients receiving immunosuppressive drugs, including tacrolimus.
Serum insulin-like growth factor binding protein-1: an improvement over other simple indices of insulin sensitivity in the assessment of subjects with normal glucose tolerance
Authors: Borai Anwar , Livingstone Callum , Zarif Hawazen , Ferns Gordon 
Published: February 2009

Background Insulin resistance is associated with an increased risk of cardiovascular disease and diabetes. It can be assessed using complex reference techniques, such as clamp or frequently sampled intravenous glucose tolerance test (FSIVGTT). Therefore, simple indices derived from fasting insulin and glucose concentrations have been proposed. The aim of this study is to assess fasting serum insulin-like growth factor binding protein-1 (IGFBP-1) as a simple index of insulin sensitivity compared with other simple indices and FSIVGTT. Methods Fasting serum IGFBP-1, fasting plasma insulin (FPI), homeostasis model assessment (HOMA-IR), quantitative insulin check index (QUICKI), fasting glucose to insulin ratio (FGIR), Raynaud and insulin glycaemic index (ISI-gly) were correlated with FSIVGTT (Si) in 22 subjects with normal glucose tolerance (NGT) and nine with impaired fasting glucose (IFG). Results In NGT individuals, IGFBP-1 correlated more strongly with Si than did any other index both before ( r = 0.76) and after ( r = 0.79) natural logarithm (ln) transformation. In subjects with IFG, IGFBP-1 was weakly correlated with Si before and after ln-transformation ( r = 0.55, r = 0.56, respectively), but ISI-gly was the index most strongly correlated with Si ( r = 0.77, r = 0.85, respectively). Conclusions In subjects with NGT, fasting serum IGFBP-1 could be used as a simple reliable marker of insulin sensitivity. For more accurate estimation of insulin sensitivity in normal subjects and those with IFG, ln-transformation is preferred over raw data.
Thiopurine S-methyltransferase genotype-phenotype concordance: used as a quality assurance tool to help control the phenotype assay
Authors: Ford Loretta , Kampanis Petros , Berg Jonathan 
Published: February 2009

Background As part of the quality control system for our TPMT phenotyping service we monitor the genotype-phenotype concordance for patient samples with deficient and low TPMT activity. We have studied the genotype-phenotype concordance over the last year to demonstrate its effectiveness as a quality assurance tool. Methods From July 2007 to July 2008 TPMT genotyping was performed on all routine samples analysed using our phenotypic assay with an activity of ≤40 nmol 6-MTG/gHb/h. The monthly genotype-phenotype concordance was calculated between: all deficient TPMT activity results and a homozygous mutant or compound heterozygote genotype, low TPMT activity and a heterozygote genotype, normal TPMT activity and a wild-type genotype. Results A total of 14,832 samples were analysed by TPMT phenotyping and 1769 of these by genotyping. The monthly mean concordance between low TPMT activity and a mutant heterozygote genotype was 83%, ranging from 67–90%. The number of individuals with deficient TPMT activity identified by phenotyping was 44. For two of these individuals only one mutant allele was detected, and for one no common mutations were identified. Conclusions Monitoring the genotype-phenotype concordance is an effective quality assurance tool for the TPMT phenotyping assay. As demonstrated in this study current genotyping assays risk missing some deficient patients.
On the time-temperature equivalency in green wood: Characterisation of viscoelastic properties in longitudinal direction
Authors: Dlouhá Jana , Clair Bruno , Arnould Olivier , Horáček Petr , Gril Joseph 
Published: February 2009

Abstract
Aiming at modelling tree mechanics, viscoelastic properties of green wood along fibres was investigated through a sequence of creep tests in the temperature range of 30°C–70°C. The apparent validity of time-temperature equivalency was questioned by discrepancies evidenced in the approximated complex plane (ACP). This paradox was solved by assuming that the temperature not only accelerates the viscoelastic processes but also slightly increases their intensity. This softening effect of the temperature on the compliance was described by a 2nd degree polynomial. Time-temperature dependency fitted very well to the Arrhenius law up to 60°C. Based on the ACP, the power law was proposed for modelling creep behaviour in green wood. The method was successfully used for all specimens investigated.
Experimental and numerical determination of the hygroscopic warping of cross-laminated solid wood panels
Authors: Gereke Thomas , Gustafsson Per Johan , Persson Kent , Niemz Peter 
Published: February 2009

Abstract
The moisture-induced warping of three-layered cross-laminated solid wood panels made of Norway spruce was studied. The panels were exposed to different climate conditions at 65% and 100% relative humidity at the two panel faces. The results showed increasing cup deformation with an increasing relative thickness of the outer layers. The annual growth ring orientation was found to have a significant influence on the magnitude of the cup deformation. Measurements and numerical simulations of the moisture distribution within the panel were made in order to provide data for numerical simulations of the warping. A distinctive moisture profile with a conspicuous influence of the adhesive bond lines was found. The coefficient of diffusion of the adhesive bond lines was determined from the measurements and simulations. The mechanical material model used for the warping simulations takes into account elastic strain, moisture-induced swelling, and mechano-sorptive strain. The simulations showed good agreement with the warping test results. The most important material parameters for the cup deformation, which were identified in a parametric study of a panel with vertically oriented annual rings, are the moduli of elasticity and the swelling coefficients in the longitudinal and radial direction. Furthermore, the mechano-sorptive coefficient in radial direction was found to have a significant influence on warp.
Die vierzehnstufige Theogonie des Parmenides. Syrians und Proklos' Beitrag zur Interpretation des rätselhaftesten von Platons Dialogen
Authors: Gleede Benjamin 
Published: February 2009

ABSTRACT
The article examines the reasons for Proclus' claim that the exegetical approach of his teacher Syrianus was the only one being able to cope with all the differences of a metaphysical understanding of Plato's Parmenides, especially regarding the subject-matter of the second hypothesis. After a brief reconstruction of Proclus' view on the history of Parmenides-exegesis, Syrianus' approach is shown to be based on two fundamental decisions regarding the scheme of categories exercised in all nine hypotheses of the dialogue: Firstly, they are not conceived of as the formal pattern common to all the nine sets of deductions, but rather as deliberate selection of “conclusions” revealing the sub-species pertaining to the subject-matter of the hypothesis in question. Secondly, it is assumed that those “conclusions” are connected by a continuous hierarchy of deduction, one by one derived from one another. Those two fundamental claims make it possible to interpret the second hypothesis of the Parmenides as expounding a hierarchy of fourteen different grades of deities, as the general subject matter of this hypothesis is participated deity (i.e. participated One) and the text is subdivided in fourteen different conclusions. Although some peculiarities of the Platonic text might support this interpretation, its two fundamental assumptions are in the end shown to be misleading for any serious attempt to understand the dialogue metaphysically.
Kontinuität und Umbruch in mittelägyptischen Mönchsgruppen nach der Historia Monachorum in Aegypto
Authors: Moschos Dimitrios 
Published: February 2009

ABSTRACT
Although Historia Monachorum in Aegypto was for a long time discarded as a reliable historical source, we could use this text as a useful collection of important pieces of information (“untouched” by later interpolations) regarding the monastic movement in Central Egypt. This area, albeit important for local Coptic Christianity, is rather neglected in the bigger picture of the history of monasticism and the evolution of Christian religiosity in Late Antiquity. Some reports about a group around a certain Pityrion could probably refer to the recently excavated monastic site of Gebel Naqlun in the area of Medinet-el-Fayum. More important is the description of special features of the monastic movement in this area, like organized distribution of alms to the needy. This practice (which can be corroborated through other sources) was associated with possession of a spiritual gift and the revival of the Jerusalem primitive church community. Later on (at the end of the 4th c.) this socially orientated ascetic piety was transformed to an introversive and individual spiritual excercise especially under the infl uence of philosophical speculation about the meaning of ascetical life, such as the work of Evagrius Ponticus.