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91.
R. Centoducatte E. P. Muniz F. E. Jorge M. T. Barreto 《Journal of Molecular Structure》2004,680(1-3):143-147
The molecular improved generator coordinate Hartree–Fock (MIGCHF) method is used to generate accurate basis sets of primitive Gaussian-type functions for the H2O molecule. Sequences of increasing size atom centered basis sets are employed to explore the accuracy that can be achieved with this method. Using the O(24s14p8d5f2g1h);H(22s9p5d2f1g) basis set, the HF and second-order electron correlation energies of the H2O ground state at the experimental geometry are computed as −76.0674680 and −0.3491935 hartree, respectively. The HF energy is in error by 20 μhartree and the second-order correlation energy corresponds to 96.5% of an estimate of the limiting value. The relevance of the present calculations is to show the accuracy that can be achieved in studies of small polyatomic molecules with the MIGCHF method. 相似文献
92.
C. Santos 《European Polymer Journal》2006,42(12):3277-3285
Chitosan samples with different N-deacetylation levels were obtained from β-chitin under heterogeneous alkali conditions. Oxidative depolymerisation was performed to attain low-acetylated chitosan samples with different molecular mass. Water vapour permeability, membrane swelling and tensile mechanical properties were analysed in plasticized self-supporting chitosan membranes. The main purpose was to describe unambigously the effect of the biopolymer molecular mass and acetylation degree on these properties. Commercially available chitosan samples derived from α-chitin were also studied for comparison. The equilibrium degree of swelling in water and the water vapour permeability increase by increasing the molecular mass or the degree of acetylation. Regarding the effect on the mechanical properties, generally harder and tougher membranes were obtained for chitosans with higher molecular mass or lower acetylation degree. These observations are tentatively explained based on the different structural characteristics of the polymer and can lead to a better understanding of the tools necessary to tailor a specific type of chitosan membrane. 相似文献
93.
94.
Godehard Sutmann 《Journal of Electroanalytical Chemistry》1998,450(2):1946
We have performed molecular dynamics computer simulations of water in homogeneous external electric fields which were varied in a wide range of field strengths. The dielectric response is found to be linear up to fields E0≈0.01 V/Å from where dielectric saturation effects become important. At fields of E0≈3 V/Å a phase transition into an ordered, ice-like structure is observed, which is stabilized through hydrogen-bonds. With an increasing external electric field, the frequency spectrum of the water dynamics shows a remarkable red shift of the intramolecular modes and a blue shift of the librational motions, where the frequency varies quadratically with the field strength. A simple analytical model is discussed which reproduces the observed behavior. 相似文献
95.
This review aims to provide a summary of the progress in TP small molecule fluorescent probes for enzymes in recent years and displays the main fluorescent mechanisms that have been applied to design probes. 相似文献
96.
An application of coupled column ion chromatography (IC)-inductively coupled plasma mass spectrometry (ICP-MS) is presented for speciation of chromium in waste waters. By coupling an anion column with a cation column, both the cationic Cr(III) and anionic Cr(VI) species can be analyzed with detection limits below 0.5 μg/1. The separation of the interfering ions (chloride, chlorate, perchlorate, sulphate, sulphite, sulphide, thiosulphate, carbonate, cyanide and some organic compounds) from the chromium peaks is discussed, and the use of different chromium isotopes for data acquisition is compared. Based on the results, m/z 52 was considered as an ideal isotope for speciation of chromium in waste waters by the coupled column IC-ICP-MS, because it did not suffer from polyatomic interferences and due to the high sensitivity for chromium. The analysis of the waste water samples should be performed as soon as possible after sampling according to the stability tests of the species. 相似文献
97.
A reversed-phase ion-pair HPLC with indirect photometric detection for the simultaneous determination of sulfite, sulfate, hydroxymethanesulfonate (HMS), and other inorganic anions in atmospheric water has been developed. Separations were accomplished in less than 10 min in a cetylpyridinium-coated C18 column with 0.5 mM potassium hydrogen phthalate-0.015% triethanolamine-3% methanol at pH 7.9 as mobile phase. Quantitation was carried out by the peak area method, with detection limits in the pmol range. UV light absorption responses were linear over a wide concentration range from several hundred μmoles to the detection limits of each anion. The application of the method provides a rapid and efficient technique for the quantitative determination of sulfur and other inorganic species in atmospheric liquids. 相似文献
98.
K. Surendra 《Tetrahedron letters》2006,47(13):2133-2136
A new and convenient procedure for the synthesis of homoallylic alcohols directly from aromatic acetals and dioxolanes has been developed with very good yields under biomimetic conditions using a Zn-mediated Barbier-type allylation in the presence of β-cyclodextrin in water. 相似文献
99.
Summary A method is reported for the determination of dibutyltin (DBT), diphenyltin (DPhT), tributyltin (TBT), and triphenyltin (TPhT)
species at the nanogram per litre concentration level in natural water samples. Analytes were isolated from samples by solid-phase
extraction and analysed both off-line and on-line by reversed-phase high-performance liquid chromatography with post-column
derivatization and fluorimetric detection. Several SPE cartridges and eluents were evaluated; C18 enrichment and elution with a mixture of methanol, acetic acid, and water was found most suitable. Preconcentration factors
up to 250 can be achieved when a 500-mL sample is processed. Detection limits, recovery rates, and the precision of the whole
process have been determined. The method has been applied to the determination of organotin species in spiked natural water
samples collected on the NW Mediterranean coast. Recovery rates range from 75 to 110% and detection limits are at the low
ng L−1 level (1–3 ng Sn L−1 for DPhT, DBT, and PhT and 40 ng Sn L−1 for TBT when 250 mL spiked sea water is processed.) 相似文献
100.
Cu/TiO2-NiO上光促表面催化CO2和H2O合成CH3OH反应规律 总被引:8,自引:0,他引:8
采用溶胶-凝胶法制备了n(电子型)-p(空穴型) 复合半导体材料0.5%Cu/TiO2-2.0%NiO (w),利用X射线衍射(XRD)、透射电镜(TEM)、红外光谱(IR)、紫外-可见光漫反射(UV-Vis)、程序升温脱附(TPD)技术对材料结构、吸光性能、化学吸附性能进行了表征,研究了该材料对CO2和H2O合成CH3OH的光促表面催化反应(PSSR)规律.结果表明,所制备材料能够明显促进目的反应,室温条件下即有CH3OH生成.在200 ℃下,由于光-表面-热的协同效应,CO2转化率得以提高,且CH3OH的选择性达到87.5% .根据实验结果,得出CO2在材料表面的卧式吸附态为CH3OH的前驱物,并对PSSR机理进行了讨论. 相似文献