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201.
严继民 《中国科学B辑(英文版)》1990,(7)
An ab initio calculation of the hydrogen bond complex (HF)_2 is given with the 6-311 G~(**) basis set, according to which the potential surface around the balance point of the distancès and the orientations between two HF molecules is obtained. The atomic charges in the system are calculated with the PD/LSF method (potential-derived/least-square-fitting method) and then an analysis of the hydrogen bond interaction between two HF molecules is given with the (exp-6-1) potential function, by means of which it is shown that the main interaction between them is not an electro-static but a charge transfer one. The potential curve between two HF molecules is like a Morse function. 相似文献
202.
本文用差热分析(DSC)和红外光谱仪(FTIR)研究了聚环氧乙烷(PEO)和新型聚合物——脂肪族聚碳酸脂(PPC)共混热行为和大分子间的相互作用。由熔点下降方法给出PEO/PPC混合体系在320K下相互作用参数为-0.46;FTIR谱表明PPC大分子链和PEO大分子链存在较强的相互作用;PEO/PPC共混形态随PPC含量增加发生了较大变化。 相似文献
203.
LigandscontainingelectrochemicallyresponsivecentrearegoodsubjectsforthestUdyofintfamolecularandhost-guestillteraction.Forthisreason,tYemendousamoulltsofsuchligandsandtheircomplexeshavebeensynthesized.'-'AnobservationfromthestudiesofthesecomPlexesisthattheguestionhasapermrbationonthehostcelltre.2'7-9Forexample,itwasdocumelltedthatintroductionofCo(II)ionontoN-ferrocenylmethyl-l,4,7-triazacyclononane(fcmtacn)causesapositiveshiftintheredoxpotentialofferrocenylgroupfromthatofferrocenegroupinfree… 相似文献
204.
The enhanced lanthanide white-emission in solid by cucurbituril-based supramolecular assembly may provide a new strategy for smart light-emitting materials. 相似文献
205.
Klärner FG Lobert M Naatz U Bandmann H Boese R 《Chemistry (Weinheim an der Bergstrasse, Germany)》2003,9(20):5036-5047
The novel trimethylene-bridged clips 3 and 4 have been synthesized by using repetitive stereoselective Diels-Alder reactions of the benzo- and naphthobismethylenenorbornenes 8 and 19 as dienes and norbornadiene 9 as bisdienophile, and subsequent dehydrogenation of the primary cyclobisadducts 10 and 20 by using 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ). Clips 3 and 4 serve as receptors for a variety of electron-deficient neutral and cationic aromatic substrates, comparable to the molecular tweezers 1 and 2. The thermodynamic parameters of the complex formation, K(a) and DeltaG, were determined by (1)H NMR titration experiments and, in the case of the highly stable complex TCNB 32@4, by the use of isothermal titration microcalorimetry. The finding that clip 4 forms more stable complexes than 3 can be explained by the larger van der Waals contact surfaces of the naphthalene sidewalls in 4 compared to the corresponding benzene systems in 3. In the complexes with 4 as receptor, the plane of each aromatic substrate molecule is calculated to be oriented almost parallel to the naphthalene sidewalls. However, in the complexes of tweezers 2, the substrate is usually oriented parallel to the central naphthalene spacer unit. Due to the more open topology of 4, most complexes were calculated to consist of two or more equilibrating noncovalent conformers. 相似文献
206.
Summary An HPLC reversed-phase ion interaction reagent method is presented, which makes use of chiral compounds as the interaction
reagents. By employing the optical isomeric forms of malic, tartaric and mandelic acids as the interaction reagents, a good
separation of D(−) and L(+) ascorbic acid has been achieved. The method has also been applied to the identification of vitamin
C in some medical formulations. The separation of te enantiomeric forms of DL malic acid has been attempted and a shor discussion
is presented about the elution sequence in chromatographic separation of D- and L-enantiomers. 相似文献
207.
考察氧化物担体对Fe-MnO催化剂反应性能影响的结果表明,担体的类型对Fe-MnO催化剂CO加氢反应性能影响很大,其低碳烯烃选择性相差悬殊,Al_2O_3、SiO_2和MgO担载的Fe-MnO催化剂都不利于低碳烯烃的生成,而TiO_2担载的Fe-MnO催化剂则具有较高的烯烃选择性和催化活性。从担体-金属相互作用本质的差异,研究了担体对金属活性组分化学状态的影响及催化活性相与F-T合成烯烃的关系,发现担体-金属间的电子效应有利于催化剂活性和选择性的提高,其它物理化学效应引起的相互作用则不利于改善催化剂性能;还表明Fe_(?)C是催化活性相,Fe~(2+)物种的存在不利于提高烯烃的选择性。 相似文献
208.
209.
210.
Boris S. Krumgalz Rita Pogorelsky Kenneth S. Pitzer 《Journal of solution chemistry》1995,24(10):1025-1038
The ion interaction approach developed by Pitzer was used for the prediction of volumetric properties of mixed electrolyte solutions at 25°C based on parameters calculated from experimental data for single-solute electrolyte solutions. Such an approach was shown to be especially effective for application to the calculation of volumetric properties of natural hypersaline brines and of industrial electrolyte solutions of large complexity. The use of the latest recommended sets of volumetric ion interaction parameters for single electrolyte solutions and symmetrical mixing parameters for Na–K–Cl ion combinations considerably improved the precision of the density calculations of highly concentrated mixed electrolyte solutions and of various natural waters. 相似文献