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121.
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123.
《Journal of Molecular Structure》1995,343(1-3):125-132
A computer method has been developed which is an alternative to molecular dynamics in the sense that it pictures conformational motion. It simulates propagation in conformational movement based on conformational interconversion phenomena. The method starts with the knowledge of the topology of the conformational potential energy hyper-surface, which is described by the minima and the transition states. The topology is obtained by the recently described software
. The simulation of conformational motion is based on the Boltzmann statistics of movement between the minima and the transition states at a given temperature. The method is illustrated for methyl--glucopyranoside and -
-galNAc(1-3)[-
-Fuc(1-2)]Gal-O-Me molecules. Conformational transitions of hydroxyl groups as well as glycosidic linkages are discussed. 相似文献
124.
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126.
《Electroanalysis》2005,17(2):178-181
Voltammetric behavior of water‐soluble endohedral metallofullerene derivatives Gd@C82(OH)5(NHCH2COOH)9 (GN) and Gd@C82(OH)6(NHCH2CH2SO3H)8 (GS) was characterized in 0.1 M KCl solution by CV and DPV. They showed similar redox behavior, that is, a reversible electroreduction process on HMDE was found; in the mean time, an irreversible oxidation process and an irreversible reduction process on GC electrodes were also observed. The results reveal that these two water‐soluble endohedral metallofullerene derivatives have good electron donating ability and poor electron accepting ability due to hydroxy groups, aminoacetic acid and aminoethyl sulfonic acid connected to the C82 cage in comparison with Gd@C82. 相似文献
127.
About the Structure and Reactivity of Diammonium Hexafluoromanganate(IV) Electrolytic oxidation of an aqueous suspension of MnF2 containing NH4F, and subsequent crystallization in 40% HF yields yellow crystals of (NH4)2MnF6. It crystallizes in the hexagonal K2MnF6 type structure with the space group P63mc and a = 5.903; c = 9.565 Å; Z = 2. With in situ powder diffraction studies it is shown, that (NH4)2MnF6 is gradually reduced in a NH3 atmosphere between 30 and 230 °C to afford (NH4)3MnF6, (NH4)2MnF5, and finally NH4MnF3. (NH4)3MnF6, thereby, forms a hitherto unknown cubic (a = 9.082 Å) high temperature modification with the cryolite type structure. Under N2 the thermal decomposition of (NH4)2MnF6 proceeds via NH4MnF4 to yield MnF2. 相似文献
128.
G. Glöckner 《Chromatographia》1987,23(7):517-524
Summary Prerequisite of quantitative evaluation in chromatography is equivalence of sample composition and detector signal. This includes
complete retention and proper elution of all sample constituents. In polymer HPLC, complete retention requires a poor starting
eluent, a sufficiently active column, and a low ratio of injection volume to column volume. On small pore columns, insufficient
retention caused the polymer to elute either in the interstitial volume (sample exclusion), together with the sample solvent,
or immediately after the solvent plug.Stat-copoly(styrene/ethyl methacrylate) samples are more difficultly retained thanstat-copoly(styrene/acrylonitrile) specimes. With the former copolymer it could be shown that incomplete retention did not cause
sample demixing. In order to gain complete retention, non-exclusion HPLC of polymers should be performed with columns whose
solvent volume is at least 50 times as large as the injection volume. This consequence is of practical importance in chromatographic
cross-fractionation where rather large volumes of SEC eluate are injected into the apparatus for gradient HPLC. 相似文献
129.
研究了D160大孔吸附树脂对染料木黄酮的吸附性能.结果表明,在pH4.00时,该树脂对染料木黄酮有较好的吸附性能;静态饱和吸附容量为64.5mg/g树脂;用95%乙醇溶液作解吸剂,二次累计解吸率接近100%;表现速率常数k298=1.01×10-4s-1;测得吸附热力学参数分别为:△H=32.2kJ/mol,△S=119J/(mol·K),△G288=-2.03kJ/mol,△G298=-3.22kJ/mol,△G308=4.41kJ/mol.等温吸附服从Freundlich和Langmuir等温吸附规律;研究还表明,提高振荡频率对吸附有利. 相似文献
130.
比较两种超高交联聚苯乙烯吸附树脂NJ-8、AM-1与Amberlite XAD-4(以下简称XAD-4)对对硝基苯乙酮的静态吸附行为,根据吸附等温线研究了吸附热力学性质.在298~318K和研究的浓度范围内,NJ-8,AM-1、XAD-4对对硝基苯乙酮的吸附平衡数据符合Freundlich吸附等温方程.结果表明:吸附为放热过程,适当降低温度有利于吸附.计算了对硝基苯乙酮在NJ-8,AM-1、XAD-4树脂上的吸附焓变、自由能变,吸附熵变.对吸附行为作了合理的解释。 相似文献