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41.
Summary For visual analysis of the density reorganization and distortion, the one-dimensional cut (x, y
0,z
0) and the two-dimensional cut (x, y, z
0) of the three-dimensional electron density difference function (x, y, z) are frequently employed. However, these cut functions do not satisfy any sum rules in contrast to the original difference function (x, y, z). To avoid this difficulty, the use of the marginal electron density functions
x
(x) and
xy
(x, y) and their difference functions
x
(x) and
xy
(x, y) is proposed. The marginal densities are condensation of the three-dimensional density onto a particular plane or line of our interest, and they satisfy the sum rule (i.e., the conservation of the number of electrons) exactly. Some basic properties of the marginal electron density are clarified for typical diatomic molecular orbitals. An illustrative application is given for the bonding and antibonding processes in the H2 system. 相似文献
42.
Masuda Y Itoh T Koumoto K 《Langmuir : the ACS journal of surfaces and colloids》2005,21(10):4478-4481
We developed a self-assembly process of silica particles to fabricate desired patterns of colloidal crystals having high feature edge acuity and high regularity. A micropattern of colloidal methanol prepared on a self-assembled monolayer in hexane was used as a mold for particle patterning, and slow dissolution of methanol into hexane caused shrinkage of molds to form micropatterns of close-packed SiO2 particle assemblies. This result is a step toward the realization ofnano/micro periodic structures for next-generation photonic devices by a self-assembly process. 相似文献
43.
It is shown that NiN(2) and noble gas atoms, Ar, Ne, and He, combine with the binding energy of 11.52, 4.06, and 7.37 kcal/mol, respectively, by the multireference perturbational (CASPT2) method. By the density functional theory calculations using MPWPW91 functionals, the Ni-N-N bending frequency in NiN(2) and Ar-NiN(2) is estimated as 310.7 and 358.7 cm(-1), respectively, the latter of which is in good agreement with the corresponding experimental frequency, 357.0 cm(-1), determined for NiN(2) isolated in solid argon. 相似文献
44.
Tatsuya Shono Tetsuya Miyamoto Masamichi Mizukami Hiroshi Hamaguchi 《Tetrahedron letters》1981,22(25):2385-2388
Electrochemical reduction of immonium salts in the presence of bromobenzylbromide derivatives gave 1-(bromobenzyl)-isoquinoline derivatives in moderate yields. This reaction is useful in the synthesis of several natural alkaloids as exemplified in the synthesis of Cularine. 相似文献
45.
The authors rigorously prove that the exponent for the mean square displacement of self-avoiding random walk on the Sierpinski gasket is
相似文献
46.
In many polymers under corrosive liquids, degradation followed after permeation of environmental solution for a long period. The permeation rate of environmental solution, in many cases, is very low in corrosion-resistant polymeric materials. Therefore, the observation of the permeation of environmental solution and degradation of polymeric materials are very difficult in practical application. A simulation of permeation of solution is required in order to understand the permeation behavior of environmental solution and polymer degradation. A detailed analysis of the permeation behavior of solution accompanied by chemical reaction is important to study for improving the lifetime of polymers. Polyamide 66 (PA66) and sulfuric acid solution were used to investigate the quantitative study of permeation of environmental solution and its relation to degradation of polymeric materials. Correlation between diffusion process and degradation of PA66 related to the decrease of weight average molecular weight was defined. The diffusion rate of sulfuric acid solution was found to increase by decreasing weight average molecular weight of PA66 due to the established chain scission by hydrolysis reaction. The permeation of sulfuric acid solution that affected the decomposition reaction was modeled and quantitative evaluation of permeation of sulfuric acid was established. 相似文献
47.
Shinsuke Takagi Miharu Eguchi Tetsuya Shimada Satoshi Hamatani Haruo Inoue 《Research on Chemical Intermediates》2007,33(1-2):177-189
Photochemical energy transfer of non-aggregated cationic porphyrins on an anionic-type clay (Smecton SA) surface was investigated. The efficiency of energy transfer and excited-state quenching in the absence of energy transfer were evaluated at various loading levels of porphyrin on the clay surface and were found to be significantly affected by the loading level. As the latter increased, both energy transfer efficiency and excited-state quenching increased. Judging from the dependency of energy-transfer efficiency on the porphyrin loading level, a partially clustered structure, but without aggregation, of porphyrins on the clay surface is proposed. 相似文献
48.
Krisztina Sebk‐Nagy Lszl Biczk Akimitsu Morimoto Tetsuya Shimada Haruo Inoue 《Photochemistry and photobiology》2004,80(1):119-126
Effects of solvent, pH and hydrogen bonding with N‐methylimidazole (MIm) on the photophysical properties of 1‐hydroxyfluorenone (1HOF) have been studied. Fluorescence lifetime, fluorescence quantum yield and triplet yield measurements demonstrated that intersystem crossing was the dominant process in apolar media and its rate constant significantly diminished with increasing solvent polarity. The acceleration of internal conversion in alcohols paralleled the strength of intermolecular hydrogen bonding. The faster energy dissipation from the singlet‐excited state in cyclohexane was attributed to intramolecular hydrogen bonding. The pKa of 1HOF decreased from 10.06 to 5.0 on light absorption, and H3O+ quenched the singletexcited molecules in a practically diffusion‐controlled reaction. On addition of MIm in toluene, dual fluorescence was observed, which was attributed to reversible formation of excited hydrogen‐bonded ion pair. Rate constants for the various deactivation pathways were derived from the combined analysis of the steady‐state and the time‐resolved fluorescence results. 相似文献
49.
Kohara T Koyama T Fujimura M Tanaka H Maeda J Fujimoto T Yamamoto I Arita M 《Chemical & pharmaceutical bulletin》2002,50(6):818-821
The oxidation behavior of Y-931, a potent atypical antipsychotic drug, was compared with that of clozapine and olanzapine. In two enzymatic systems (horseradish peroxidase (HRP)/glutathione (GSH) and HRP/H(2)O(2)/GSH) which generate thiyl radicals, clozapine markedly strengthened the electron paramagnetic resonance (EPR) signal for the radical. Olanzapine, Y-931 and the major metabolites (compounds 1-3) had no or minimal effect on the intensity of this signal. In addition, the redox potential values for the three derivatives were in accord with the EPR spin trapping results. In toxicological experiments in human leukocytes, a concentration-dependent toxicity was observed when neutrophils were incubated with clozapine (1-10 micromol/l) and H(2)O(2) (1 mmol/l). However, Y-931 and olanzapine did not show remarkable toxicity under the conditions. 相似文献
50.
Yoshitomo Kashiwagi Yumiko Takamori Kentaro Yoshida Tetsuya Ono 《Electroanalysis》2013,25(12):2575-2577
This paper describes the electrocatalytic oxidation of amines on TEMPO (2,2,6,6‐tetramethylpiperidine‐1‐oxyl)‐modified electrodes prepared by electrochemical copolymerization of TEMPO precursor containing pyrrole side chain and 2,2′‐bithiophene. The modified electrode exhibits electrocatalytic activity for the oxidation of primary and secondary amines. Cyclic voltammetric studies showed that the peak current of the cyclic voltammogram increased linearly with increasing concentration of amine in the sample solution. 相似文献
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