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The influence of introducing water molecules into a cation-pi complex on the interaction between the cation and the pi system was investigated using the MP2/6-311++G method to explore how a cation-pi complex changes in terms of both its geometry and its binding strength during the hydration. The calculation on the methylammonium-benzene complex showed that the cation-pi interaction is weakened by introducing H(2)O molecules into the system. For example, the optimized interaction distance between the cation and the benzene becomes longer and longer, the transferred charge between them becomes less and less, and the cation-pi binding strength becomes weaker and weaker as the water molecule is introduced one by one. Furthermore, the introduction of the third water molecule leads to a dramatic change in both the complex geometry and the binding energy, resulting in the destruction of the cation-pi interaction. The decomposition on the binding energy shows that the influence is mostly brought out through the electrostatic and induction interactions. This study also demonstrated that the basis set superposition error, thermal energy, and zero-point vibrational energy are significant and needed to be corrected for accurately predicting the binding strength in a hydrated cation-pi complex at the MP2/6-311++G level. Therefore, the results are helpful to better understand the role of water molecules in some biological processes involving cation-pi interactions. 相似文献
15.
We use molecular dynamics simulations to study the mechanism by which a flat, homogeneous surface can serve as an electrophoretic separation medium for DNA. We find that the mobility of DNA on the surface is a function of the conformation of the adsorbed DNA molecule, and that this mobility is controlled by the attraction between the DNA and the surface. Our results will provide guidelines for the fabrication of surfaces that can be used to separate DNA in a wide size range. 相似文献
16.
Yuanyou Yang Ning Liu Shunzhong Luo Jiali Liao Jiannan Jin Taiming Zhang Pengji Zhao 《Journal of Radioanalytical and Nuclear Chemistry》2004,260(3):659-663
Biosorption of 241Am by a fungus A. niger, including the spore and hyphae, was investigated. The preliminary results showed that the adsorption of 241Am by the microorganism was efficient. More than 96% of the total 241Am could be removed from 241Am solutions of 5.6-111 MBq/l (C
o) by spore and hyphaeof A. niger, with adsorbed 241Am metal (Q) of 7.2-142.4 MBq/g biomass, and 5.2-106.5 MBq/g, respectively. The biosorption equilibrium was achieved within 1 hour and
the optimum pH range was pH 1-3. No obvious effects on 241Am adsorption by the fungus were observed at 10-45 °C, or in solutions containing Au3+ or Ag+, even 2000 times above the 241Am concentration. The 241Am biosorption by the fungus obeys the Freundlich adsorption equation. There was no significant difference between the adsorption
behavior of A. nigerspore and hyphae.
This revised version was published online in July 2006 with corrections to the Cover Date. 相似文献
17.
Lei He Hui‐Min Liu Xiao‐Lan Luo Wen‐Qin Zhang 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(2):o104-o106
The title compound, 2‐{N‐[2‐(2‐hydroxybenzamido)ethylammonioethyl]aminocarbonyl}phenolate, C18H21N3O4, crystallizes in a zwitterionic form as a result of intermolecular proton transfer and possesses a negatively charged phenolate group and a protonated amino group. The 2‐hydroxybenzamide and 2‐(aminocarbonyl)phenolate moieties attached to the two ends of the C—C—N—C—C backbone adopt a cis conformation in relation to this backbone. All N‐ and O‐bound H atoms are involved in hydrogen‐bond formation; the zwitterions are first linked into head‐to‐tail dimers, which are further organized into a two‐dimensional network parallel to the crystallographic bc plane. 相似文献
18.
The investigation of the electrochemical reduction and the adsorption of meso-tetra(4-trimethylammoniumphenyl)porphine (T(4-TMAP)P) at a mercury electrode in alkaline solution shows that the overall reduction involves three two-electron steps, of which the first step is reversible and the latter two are irreversible. In addition, T(4-TMAP)P and its metal complexes of Cu(II) and Mg(II) can be strongly adsorbed on the surface of a mercury electrode. The adsorption phenomena have been utilized as a preconcentration step for the determination of trace amounts of the two ions by single sweep polarography. For copper, the detection limit is 1 × 10–8 mol dm–3, for magnesium, 1 × 10–7 mol dm–3, the latter being limited by the reagent blank. The proposed method was applied to the determination of Cu and Mg in various types of samples (chemicals, hair and liver tissues) with satisfactory results. 相似文献
19.
Ning Liu Shunzhong Luo Yuanyou Yang Taiming Zhang Jiannan Jin Jiali Liao 《Journal of Radioanalytical and Nuclear Chemistry》2002,252(1):187-191
The biosorption of radionuclide 241Am from solution by Saccharomyces cerevisiae (S. cerevisiae), and the effects of experimental conditions on the adsorption were investigated. The preliminary results showed thatS. cerevisiae is a very efficient biosorbent. An average of more than 99% of the total 241Am could be removed by S. cerevisiae of 2.1 g/l (dry weight) from 241Am solutions of 17.54–4386.0 mg/l (2.22 MBq/l–555 MBq/l) with adsorption capacities of 7.45–1880.0 mg/g biomass (dry weight) (0.94 MBq/g–237.9 MBq/g). The adsorption equilibrium was achieved within 1 hour and the optimum pH ranged 1–3. No significant differences on 241Am adsorption were observed at 10–45 °C, or in solutions containing Au3+ or Ag+, even 2000 times above 241Am concentration. The relationship between concentrations and adsorption capacities of 241Am indicated the biosorption process should be described by the Freundlich adsorption isotherm. 相似文献
20.
Luo J Zheng QY Chen CF Huang ZT 《Chemistry (Weinheim an der Bergstrasse, Germany)》2005,11(20):5917-5928
A series of inherently chiral calix[4]arenes with cone and partial cone conformations and with crown ether moieties of variable size have been readily synthesized. By taking advantage of the carboxy appendage on the lower rim, these were condensed with the chiral auxiliary (S)-BINOL to form diastereomers which, in most cases, could be separated by preparative TLC, or more desirably, by column chromatography on silica gel (diastereomeric excess >99 % based on HPLC analysis). Seven enantiopure antipodes of inherently chiral calix[4]crowns were obtained after hydrolysis. It has been found that both the size of the crown moiety and alkylation of the last phenolic hydroxy group (accompanied with or without a change in the conformation) affect the separation of the diastereomers. 相似文献