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Vol. 81, No. 9 (September, 2008)
[PDF version]
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September 11, 2008
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1039-1052
Molecular Basis for Transition-State Stabilization in Catalytic Antibodies
T. Tsumuraya and I. Fujii*
[Full Text PDF(J-STAGE)] Free Access Article
An investigation of the molecular mechanism of the catalytic antibodies elicited against a phosphonate transition-state analog shows that antibody 6D9 provides an efficient catalyst by a transition-state stabilization through a hydrogen bond with HisL27d and the destabilization of the substrate.
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September 11, 2008
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1053-1061
Catalytic Behavior of Cationic Hydridoruthenium(II) Complex, [RuH(NH3)(PMe3)4]+, in H2-Hydrogenation and Transfer Hydrogenation of Imines
Y. Kayaki, H. Ikeda, J. Tsurumaki, I. Shimizu, and A. Yamamoto*
[Full Text PDF(J-STAGE)] Free Access Article
The cationic hydridoruthenium complex, cis-[RuH(NH3)(PMe3)4]+PF6−, derived from cis-[RuH2(PMe3)4] and NH4PF6, showed higher catalytic activity for H2-hydrogenation and tranfer hydrogenation of imines than neutral complexes. On the basis of deuterium labeling experiments the mechanism of the transfer hydrogenation is discussed.
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September 11, 2008
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1062-1071
Gangliosides′ Inhibitory Effects on NAD Glycohydrolase: Estimating the Solvation Effect in the Physiological Environment
K. Ueno-Noto, M. Hara-Yokoyama, and K. Takano*
[Full Text PDF(J-STAGE)]
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A strong correlation between the orbital energy of HOMO and the extent of gangliosides′ inhibitory effect on NAD glycohydrolase was found with the model of the physiological environment using the supermolecule and ONIOM methods. These results support the recognition mechanism reported in our previous study.
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September 11, 2008
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| 1072-1077
Thermodynamics of Zinc(II) Complexes with N ′1,N ′2-Dihydroxy-N1,N2-dipyridin-2-ylethanediamidediimide in the Gas Phase
A. Zabardasti,* A. Kakanejadifard, S. Amani, and M. Salehnassaje
[Full Text PDF(J-STAGE)]
H2L is potentially a multidentate ligand which could form either 1:1 or 2:1 complexes with metal ions. Its 1:1 complexes are usually N,N coordination through oximic N atoms while for 2:1 complexes coordination through oximic and pyridine N atoms occur. Theoretical calculations show that unusual O,O-coordination could be a stable model for coordination of H2L to a zinc(II) ion in the gas phase.
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September 11, 2008
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| 1078-1093
Effect of Internal Branching on Numbers of Monosubstituted Alkanes as Three-Dimensional Structures and as Graphs
S. Fujita
[Full Text PDF(J-STAGE)]
Monosubstituted alkanes are combinatorially enumerated, where the stereoisomer numbers are itemized with respect to carbon content as well as to the numbers of primary (1°), secondary (2°), tertiary (3°), and quaternary (4°) carbon atoms. For example, the term 3s4p2x6 is obtained to indicate the existence of three monosubstituted alkanes.
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September 11, 2008
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| 1094-1102
Molecular Structure Optimization and Molecular Dynamics Using Hamiltonian Algorithm: Structure of Benzodiazepine Minor Tranquilizers—Towards Non-Empirical Drug Design—
H. Teramae,* K. Ohtawara, T. Ishimoto, and U. Nagashima
[Full Text PDF(J-STAGE)]
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We study the molecular dynamics of the minor tranquilizer backbone using Hamiltonian Algorithm (HA) combined with ab initio molecular orbital methods. The conformers of these minor tranquilizers are calculated after computation of the molecular dynamics.
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September 11, 2008
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| 1103-1107
Spectrophotometric Determination of Gold after Separation and Preconcentration with a Solid-Phase Extraction Method
M. H. Sorouraddin* and M. Saadati
[Full Text PDF(J-STAGE)]
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A simple and sensitive method with two conduction procedures, adsorption of gold on SPAQ-coated alumina and adsorption of Au–SPAQ complex formed in alkaline media on alumina, for separation and preconcentration of gold ions from ore sample solutions is reported.
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| Web Release Date:
September 11, 2008
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| 1108-1115
Substituent and Solvent Effects on Square-Planar–Tetrahedral Equilibria of Bis[4-(arylimino)pentan-2-onato]nickel(II) and Bis[1-aryl-3-(phenylimino)butan-1-onato]nickel(II) Complexes
Y. Mori, H. Shirase, and Y. Fukuda*
[Full Text PDF(J-STAGE)] [Supporting Information]
In square planar–tetrahedral equilibria of nickel(II) complexes, electron-donating substituents on peripheral phenyl rings stabilize tetrahedral form relative to square-planar. The free energy changes correlate with Hammett′s σp. Polar solvents also make the tetrahedral form more favorable in solutions.
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September 11, 2008
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| 1116-1124
Synthesis and Fluorescent Properties of a Chiral Conjugated Polymer Based on (S)-2,2′-Binaphtho-20-crown-6
H. Huang, Q. Miao,* Y. Kang, X. Huang, J. Xu, and Y. Cheng*
[Full Text PDF(J-STAGE)]
The linear conjugated polymer shows strong green-blue fluorescence with high PL efficiency. Based on the fluorescent responsive property of the polymer to metal ions, Hg2+ and AsIII cause effective fluorescent quenching of the polymer, whereas, K+ and Pb2+ do not produce obvious changes in the polymer fluorescence.
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September 11, 2008
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| 1125-1130
Antibacterial Quinone Metabolites from the Brown Alga, Sargassum sagamianum
S. Horie, S. Tsutsumi, Y. Takada, and J. Kimura*
[Full Text PDF(J-STAGE)]
Antibacterial sargaquinone derivatives were obtained from the brown alga, Sargassum sagamianum. The structures of these compounds were determined by NMR and MS analysis.
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September 11, 2008
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| 1131-1146
Crystal Structures, Degree of Charge Transfer, and Non-Linear Optical Characteristics of Intramolecular Charge-Transfer Compounds: Indoline-Substituted Tricyanoquinodimethanes
T. Murata,* G. Saito,* K. Nishimura, C.-H. Chong, M. Makihara, G. Honda, Y. Enomoto, S. Khasanov, H. Yamochi, A. Otsuka, K. Kamada, K. Ohta, and J. Kawamata
[Full Text PDF(J-STAGE)] [Supporting Information]
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Indoline-substituted tricyanoquinodimethane intramolecular CT compounds were investigated. The degree of CT was tuned using the substituent effect and evaluated using bond alternation and solvatochromism. Molecular polarizabilities and two-photon absorption properties showed a significant dependence on the degree of CT.
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September 11, 2008
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| 1147-1157
Chemistry of Anthracene–Acetylene Oligomers. X. Synthesis, Structures, and Properties of 1,8-Anthrylene–Alkynylene Cyclic Trimers
S. Toyota,* H. Miyahara, M. Goichi, K. Wakamatsu, and T. Iwanaga
[Full Text PDF(J-STAGE)]
Two types of 1,8-anthrylene cyclic trimers with acetylene and diacetylene linkers were synthesized by macrocyclization of the acyclic precursors by Eglinton coupling. The nonplanar structures with significant bending deformations of acetylene carbons and anthracene moieties were revealed by X-ray analysis and DFT calculations.
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September 11, 2008
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| 1158-1165
Catalytic Nucleophilic Addition Reaction to (2-Furyl)carbene Intermediates Generated from Carbonyl–Ene–Ynes
K. Miki, Y. Kato, S. Uemura, and K. Ohe*
[Full Text PDF(J-STAGE)] [Supporting Information]
Rhodium- and chromium-catalyzed addition reactions of various σ-bonds, such as C–H, N–H, O–H, Si–H, and S–H bonds, to (2-furyl)carbenoids in situ generated from conjugated carbonyl–ene–yne compounds having electron-withdrawing groups on an alkyne terminus are described.
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September 11, 2008
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| 1166-1174
The Alkylation of Naphthalene over One-Dimensional Fourteen-Membered Ring Zeolites. The Influence of Zeolite Structure and Alkylating Agent on the Selectivity for Dialkylnaphthalenes
Y. Sugi,* H. Maekawa, H. Naiki, K. Komura, and Y. Kubota
[Full Text PDF(J-STAGE)] [Supporting Information]
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Alkylation, i.e., isopropylation, s-butylation, and t-butylation, of naphthalene (NP) was examined over one-dimensional 14-MR zeolites: CFI, DON, and SFH, and compared to MOR. MOR and CFI gave higher selectivities for 2,6-dialkylnaphthalene (2,6-DAN) than DON and SFH. Selectivities are governed by the discrimination of 2,6-DAN from the DAN isomers at transition states in the channels which vary with the type of zeolites.
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September 11, 2008
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| 1175-1182
Effects of Added CO2 and H2 on the Direct Decomposition of NO over BaMnO3-Based Perovskite Oxide
H. Iwakuni, Y. Shinmyou, H. Yano, K. Goto, H. Matsumoto, and T. Ishihara*
[Full Text PDF(J-STAGE)]
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Effects of added CO2 and H2 on NO decomposition activity of BaMnO3 doped with Mg and La were studied. Added CO2 seems to inhibit NO adsorption and H2 addition is useful for removing the strongly surface adsorbed NOx species and improving N2 yield under conditions of added CO2.
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