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91.
The possible geometries for cyclobutadiene and the electronic spectra corresponding to those geometries were calculated by a modified Pariser-Parr method with inclusion of doubly-excited as well as singly-excited configurations in calculating the -energy. The bond lengths of the most stable forms agreed well with previous calculations where the empirical parameters used in the -energy calculation were different from those used here, and where only singly-excited configurations were included. With these additional refinements, the rectangular singlet is calculated to be more stable than the square triplet. It is noted that the geometry predicted to have the lowest energy is a function of the approximations employed.
This research was supported in part by Research Grant GP 4290 from the National Science Foundation. 相似文献
Zusammenfassung Mögliche Geometrien und die zugehörigen Spektren von Cyclobutadien wurden nach Pariser-Parr unter Einschlu\ der einfach und zweifach angeregten Konfigurationen berechnet. Die BindungslÄngen der stabilsten Form stimmen gut mit früheren Rechnungen mit anderen gewÄhlten Parametern überein, bei denen nur die einfach angeregten Konfigurationen berücksichtigt worden waren. Und zwar ergibt sich, da\ eine rechteckige Form (Singulett) stabiler als die quadratische (Triplett) ist. Allerdings hÄngt diese Geometrie von den gewÄhlten Parametern ab.
Résumé Les geometries possibles du butadiéne et les spectres électroniques correspondants ont été calculés par une méthode de Pariser-Parr motifiée avec interaction de configurations avec les états mono et diexcités des électrons . Les longueurs de liaison des formes les plus stables sont en accord avec celles obtenues précédemment avec des paramètres empiriques différents dans un calcul ne tenant compte que des configurations monoexcitées. Dans notre calcul amélioré le singulet rectangulaire est plus stable que le triplet carré. La géométrie la plus stable dépend de l'approximation utilisée.
This research was supported in part by Research Grant GP 4290 from the National Science Foundation. 相似文献
92.
In order to enhance the
electrogenerative leaching rate of sphalerite reasonably, the basic principle
of generative process was applied to the simultaneous leaching of sphalerite
in the presence of MnO2. It was confirmed by experimental
results that both mental ions and electric energy could be obtained in the
simultaneous electrogenerative leaching process. The leaching cell had the
open circuit potential about 1.0 V, about 2000 C of electric quantity was
obtained, the optimal leaching ratio of Zn2+ and
Mn2+ was 48.5, 39.6% respectively, after electrogenerative
leaching for 11 h. 相似文献
93.
A novel organic/inorganic compound [Hbenzimi]4[(benzimi)2Mo8O26] · 2H2O (1) has been prepared hydrothermally and characterized by elemental analyses, i.r., x.p.s., t.g. and single crystal X-ray diffraction.
The single crystal X-ray diffraction analysis reveals that compound (1) consists of the [Mo8O26]4− cluster as the structural motif covalently linked by benzimidazole molecules and protonated benzimidazole molecules as charge
compensation cations. It is interesting that the benzimidazole molecules were synthesized from 1,2-phenylenediamine and oxalic
acid. The [Mo8O26]4− polyoxoanions and organic ligands in compound (1) interact with each other via extensive hydrogen bonds to form a three-dimensional supramolecular framework. 相似文献
94.
A microemulsion electrokinetic chromatography method has been firstly used for the separation of the therapeutically important xanthones from Securidaca inappendiculata. The separation of the nine xanthones was systematically optimized with respect to pH, composition of microemulsion,addition of cyclodextrins, applied voltage and column temperature. Baseline separation was successfully achieved for the nine xanthones, which was also compared with that by micellar electrokinetic chromtography. 相似文献
95.
An. A. Kist A. G. Kist A. A. Kim A. N. Idrisova V. N. Sidorov Yu. Ya. Kit 《Journal of Radioanalytical and Nuclear Chemistry》1995,195(1):219-225
A general method for tritium labeling of organic compounds by the use of thermal activation of tritium is described. It allows obtaining uniformly tritium-labeled organic compounds with high specific activity (up to 50 Ci/mmol) which permits tracing the majority of the biodegradation products of compounds studied. More than 40 compounds were labeled using this simple, rapid and inexpensive method. Separation of the biodegradation products is performed by thin layer chromatography. Quantification is performed by direct measurement of the radioactivity by liquid scintillation counting after transfer of the layer from TLC plates into scintillation vials, or by densitometry of autoradiographs. The technique is useful for a wide range of organic compounds, including ones with unknown structure, and can be applied to various in vivo and in vitro studies. 相似文献
96.
在进行有机氯化物分子内非键合相互作用的热化学研究中, 为了排除分子间的相互作用, 需要准确的标准蒸发焓或升华焓, 以便把凝聚态的标准生成焓转变为气态的数据。文献中多氯代烷烃的蒸发焓数据不多, 其中由直接量热法得到的准确数据更少, 因此我们测量了一些多氯代烷烃的标准蒸发焓, 并对其规律作了一些探讨。 相似文献
97.
合成了含Mo(0)的三核化合物(Et4N)2[(CO)4Mo(μ-S)2Mo(μ-S)2Mo(CO)4](Ⅰ)和(Et4N)2[(CO)4Mo(μ-S)2W(μ-S)2Mo(CO)4](Ⅱ),测定了(Ⅰ)的晶体结构.Ⅰ属单斜晶系,空间群P2相似文献
98.
Using cotton as a solid-phase extraction sorbent of the precolumn, an on-line coupled precolumn preconcentration-liquid chromatography system with fluorescence detection was developed for the determination of PAHs in aqueous samples. Four PAHs including fluorene, phenanthrene, fluoranthene and benzo[k]fluoranthene were preconcentrated by a precolumn packed with 30 mg of absorbent cotton and then separated by C18 analytical column. When 100 ml of sample was enriched, the proposed procedure provided detection limits in the range of 0.5-57 ng l−1. Several water samples spiked with PAHs were analyzed with recoveries in the range of 92-119% at spiking level of 100 ng l−1 for fluorene, phenanthrene and fluoranthene, and 10 ng l−1 for benzo[k]fluoranthene, respectively. 相似文献
99.
Li Zhang Xin‐An Chang Xue‐An Chen He‐Gui Zang Wei‐Qiang Xiao 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(9):i76-i78
The title compound represents a new structure type, in which distorted VO6 octahedra are bridged by iodate groups to form infinite two‐dimensional [VO2(IO3)2]− layers that are separated by octahedrally coordinated Li+ cations. 相似文献
100.
Gelders GG Bijnens L Loosveld AM Vidts A Delcour JA 《Journal of chromatography. A》2003,992(1-2):75-83
Low levels of high-molecular-mass dextrins in starch hydrolysates can be detected by high-performance anion-exchange chromatography with pulsed amperometric detection in spite of their low responses by dialysis of the starch hydrolysate and fractionation of the resulting adialysate with ethanol (final concentration 30-80% at 6 degrees C). In doing so, dextrin fractions with a relatively narrow molecular mass distribution were obtained. 相似文献