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11.
发展了不分离胶束的增溶动力学数据分析模型,以此考察苯在F127和P123胶束水溶液中的增溶动力学行为.实验发现,这二种胶束增溶苯的速度较快,温度升高进一步促进了增溶. 相似文献
12.
First, we evaluated the complete electric dipole moment matrixeZ using a multi- AO basis on Cr, C, and O centers fortheimportant, parent organometallic molecule -C6H6Cr(CO)3. Second, we generated ground state LCAO-MO eigenvectors employing five commonly used semi-empirical procedures for molecules of this size which contain transition metals. Transformation of operator matrixeZ into the MO space of each of the five methods then leads us to conclude that the empirical input of Basch, Viste and Gray is most suitable. Finally, we compare the merits of several single- basis orbitals with the multi- metal orbitals.[/p] 相似文献
13.
纳秒强激光场中苯电离产生高价离子的研究 总被引:2,自引:0,他引:2
用25 ns脉冲Nd-YAG 532 nm的激光,在1010~1011 W•cm-2的光场强度下,利用飞行时间质谱对He、 N2、Ar载气条件下苯的激光电离过程进行了研究.发现当利用氩作为载气时,除观察到C2+、C2H2+、C3H3+、C6H6+离子外,还观察到很强的Cq+(q=1~3)高价离子.这些离子都有很高的平动能, C2+的最可几平动能为12.9 eV, C3+为37.5 eV.通过改变载气种类和压力及在不同光场强度条件下的实验,可以认为这些高价离子来源于含苯团簇的库仑爆炸过程. 相似文献
14.
WEI Chang-ping LI Shu-zeng ZHOU Bin PENG Chun-jia ZHEN Kai-ji 《高等学校化学研究》2006,22(3):371-374
Introduction Owingtotheirlargeporediametersandlargesur faceareas,silicon basedmolecularsieves(M41S)have receivedmuchattention[1—5]inthefieldsofcatalytic reactions,adsorptiveseparations,andnonmetallicma terialsscience.MCM41isthemosttypicalmaterialof thisk… 相似文献
15.
Short-term solid-phase microextraction (SPME) was performed to test a recently proposed semi-empirical model for the prediction of concentrations of analyte in water samples from the fibre-extracted mass without further calibration. The mass uptake rates obtained for benzene, toluene, ethylbenzene and p-xylene (BTEX) differ considerably from the before published, showing that interfibre comparability is a serious issue. The relative prediction errors are between -55% for benzene and +82% for p-dichlorobenzene under optimal conditions, i.e. they are by an order of magnitude higher than originally published. A sensitivity analysis shows the dominant influence of the estimated thickness of the diffusional boundary layer around the fibre on the concentration predicted. Empirical modification of the model equation for this parameter yields satisfactory results under the conditions tested for both BTEX and the selected chlorobenzenes. 相似文献
16.
Soran Loredana Coman Virginia Soran Albert Silvestru Cristian 《Central European Journal of Chemistry》2004,2(4):563-572
2-(Diethylaminomethyl)phenyl bromide and 1,3-bis(dimethylaminomethyl)-benzene, useful ligands for the synthesis of hypervalent
organometallic compounds, were prepared and characterized by NMR (1H, 13C, 2D experiments) spectroscopy. Their synthesis was monitored by the HPLC method. The compounds were eluted on a Nucleosil
120 Si column (5 μm, 25×0.4 cm) with n-hexane at room temperature using a 1.0 ml/min flow-rate. The maximum values of absorbance for the studied compounds, excepting
the diethylamine, were located in a narrow range around 212 nm, the wavelength used for their UV detection. The diethylamine
was detected at 190 nm. The calibration curves are straight lines with correlation factors r>0.995. The HPLC data are in good
agreement with those provided by NMR spectroscopy. 相似文献
17.
Both the spectra and infrared transition strengths of C6H6 and C6D6 for the C? H stretching overtones up to as high as v = 10 are described in high precision with few parameters (six for the spectra and four for the transition strengths) by the Iachello–Oss algebraic model. The Hamiltonian model is solved in the symmetry adapted bases, which are constructed by the symmetrized boson representation (SBR) technique. The results show that the combination of the algebraic method and SBR technique is a powerful method for describing vibrations of large molecules and high overtones. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 相似文献
18.
The reactions of [RuHCl(CO)(PPh3)3] and [(C6H6)RuCl2]2 with 2-benzoylpyridine have been examined, and two novel ruthenium(II) complexes – [RuCl(CO)(PPh3)2(C5H4NCOO)] and [RuCl2(C12H9NO)2] – have been obtained. The compounds have been studied by IR and UV–Vis spectroscopy, and X-ray crystallography. The molecular orbital diagrams of the complexes have been calculated with the density functional theory (DFT) method. The spin-allowed singlet–singlet electronic transitions of the compounds have been calculated with the time-dependent DFT method, and the UV–Vis spectra of the compounds have been discussed on this basis. 相似文献
19.
Parameters are developed for a practical application of the empirical van der Waals (vdW) correction infrastructure available in the CPMD density functional theory (DFT) code. The binding energy, geometry, and potential energy surface (PES) are examined for methane, ethane, ethylene, formaldehyde, ammonia, three benzene dimer geometries, and three benzene–water geometries. The vdW corrected results compare favorably with MP2 and CCSD(T) calculations near the complete basis set limits, and with experimental results where they are available. 相似文献
20.
Li‐Jun Yang Kun Jiang Jun‐Jie Tan Shi‐Jin Qu Hong‐Feng Luo Chang‐Heng Tan Da‐Yuan Zhu 《Helvetica chimica acta》2013,96(1):119-123
Chemical investigation on the stem and root of Melicope pteleifolia afforded three new prenylated benzene metabolites as racemic mixtures, named pteleifolins A–C ( 1 – 3 , resp.). Their gross structures were elucidated on the basis of spectroscopic analysis, especially 2D‐NMR experiments. An enantiomer resolution of (±)‐ 1 using chiral HPLC was performed, and the absolute configuration of the enantiomers were determined to be (+)‐(S)‐ 1 and (?)‐(R)‐ 1 by means of circular‐dichroism analysis. 相似文献