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1.
Mihai V. Putz 《International journal of quantum chemistry》2006,106(2):361-389
A unified Mulliken valence with Parr ground‐state electronegativity picture is presented. It provides a useful analytical tool on which the absolute hardness as well ionization potential and electron affinity functionals are based. For all these chemical reactivity indices, systematic approximate density functionals are formulated within density functional softness theory and are applied to atomic systems. For the absolute hardness, a special relationship with the new electronegativity ansatz and a particular atomic trend paralleling the absolute electron affinity are established that should complement and augment the earlier finite‐difference energetic approach. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006 相似文献
2.
聚乙二醇(PEG)6000经亚氨基二乙酸(IDA)修饰后和CuSO4反应,形成PEG修饰聚合物PEG-(IDA-Cu)2 ,与吐温80、磷酸盐混合,构成液-固亲和萃取体系,直接从大豆蛋白匀浆中提取氨基酸.选定萃取条件为磷酸盐摩尔比n(K2HPO4)∶n(NaH2PO4)为4.8∶1,体系pH值 7.70,总盐浓度为1.60 mol·L-1;吐温80的体积分数为10.5%.结果表明该体系对大豆蛋白匀浆中氨基酸的二次萃取率为66.5%,用离子交换技术后继处理,得纯度较高的组氨酸. 相似文献
3.
The enthalpies and free energies of proton affinity (PA) were calculated by the PM3 method for 27 thiophenoxide anions. For thiophenols, linear correlation has been found between the PAs and the values of pK
a
measured by different authors in aqueous acetone, aqueous ethanol, and methanol media. The dependences found permit one to predict a priori the protolytic properties of thiophenols. The differential effects of aqueous ethanol media with different ethanol contents on thiophenol acidity were evaluated based on quantum-chemical data.Original Russian Text Copyright © 2004 by A. N. Pankratov and A. V. Shalabai__________Translated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 5, pp. 800–806, September–October, 2004. 相似文献
4.
Vasilis P. Barberis John A. Mikroyannidis 《Journal of polymer science. Part A, Polymer chemistry》2006,44(11):3556-3566
A poly(p‐phenylenevinylene) derivative (PPV–TPA)] and a series of statistical copolyfluorenes (PF–TPA)] containing oxadiazole and triphenylamine segments along the main chain were synthesized by the Heck reaction and nickel‐mediated coupling, respectively. The PF–TPA copolyfluorenes with relatively low contents of oxadiazole and triphenylamine units were readily soluble in common organic solvents, whereas the other copolyfluorenes displayed lower solubility. PPV–TPA showed excellent solubility in solvents such as tetrahydrofuran (THF), dichloromethane, chloroform, and toluene. Thin films of the polymers absorbed light in the range of 375–396 nm and had optical band gaps of 2.76–2.98 eV. They emitted blue‐green light with a maximum at 414–522 nm. The fluorescence quantum yields in THF solutions were 0.08–0.53. The copolyfluorene PF–TPA thin films with high contents of oxadiazole and triphenylamine moieties emitted pure blue light that remained stable even after annealing at 150 °C for 4 h in air. © 2006 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 44: 3556–3566, 2006 相似文献
5.
6.
Savos'kin M. V. Yaroshenko A. P. Mysyk R. D. Vaiman G. E. Vovchenko L. L. Popov A. F. 《Theoretical and Experimental Chemistry》2004,40(2):92-97
New thermally stable intercalation compounds of graphite were obtained by the further intercalation of a series of organic compounds into graphite nitrate. The stabilization is explained by the formation of hydrogen bonds between the protonated form of the modifying substance and neutral surrounding molecules. 相似文献
7.
Designing an Immobilized Metal ion Affinity (IMA) chromatographic process on large scale demands a thorough understanding to be developed regarding the adsorption behaviour of proteins on metal loaded IMA (IMA-M(II)) gels and the characteristic adsorption parameters to be evaluated. This research investigation illustrates the significance of these aspects for the proposed fractionation of chicken egg-white proteins on these gels. Consequently, a systematic investigation of the adsorption characteristics of three chicken egg-white proteins viz., ovalbumin, conalbumin and lysozyme on Cu(II) and Ni(II) loaded IMA gels, iminodiacetate (IDA) and tris(2-aminoethyl)amine (TREN), has been undertaken. These gels differ in their selectivity towards the proteins of interest under the identical sets of experimental conditions. While TREN-Ni(II) was selective only for lysozyme, IDA-Cu(II), IDA-Ni(II) and TREN-Cu(II) showed varying affinities for all the three proteins. The equilibrium and kinetic data were analysed using various theoretical models and adsorption parameters were quantified. On the basis of these investigations, various strategies have been proposed for the efficient large-scale fractionation of chicken egg-white proteins on these gels. 相似文献
8.
Lingjia Xu Liangliang Zhu Shi Wu Xiaopeng Chen Qiwen Teng 《Central European Journal of Chemistry》2006,4(4):732-742
Supermolecular complexes formed by oligophenyleneethynylene derivatives and isophthalic acid were studied using AM1 method
to obtain binding energy. Electronic spectra and IR spectra of the complexes were calculated by INDO/CIS and AM1 methods based
on AM1 geometries. Results indicated that the dimer could be formed by the monomers via hydrogen bonding because of the negative
binding energy. Binding energy of the complexes was affected by electronegativity and steric effects of the substituents.
The first UV absorptions and IR frequencies of N-H bonds of the complexes were both red-shifted compared with those of the
monomers. The complexes could bind small molecules via hydrogen bonds, resulting in the change in UV absorptions and an increase
in IR frequencies of N-H bonds. 相似文献
9.
ZNF191 (243-368), a new human zinc finger protein, probably relates to some hereditary diseases and cancers, To obtain adequate amount of ZNF191(243-368) for the study of its property, structure and function, three different expression systems of inclusion-body, glutathione S-transferase (GST), and hexahistidine (6 × His) were used and compared. Among these systems, the expression level of ZNFI91(243-368) was increased in inclusion body system under a higher isopropylthio-β-D-galactoside (IPTG) concentration, but the non-target proteins were also increased more, which made its purification more difficult and the yield lower. The expression of His-tag fusion protein was almost not affected by IPTG concentration, temperature and inducing time. At a high IPTG concentration the highest expression yield for GST fusion protein was obtained. And the fusion proteins can be partially purified by a single affinity chromatography step. The fusion protein systems show advantages for expression of these proteins. 相似文献
10.
采用一步种子溶胀聚合法制备了颗粒呈单分散的交联聚甲基丙烯酸环氧丙南树脂,对其环氧基的组成比进行了表征,并以氨基葡萄糖为配基,首次制备了纯化粗品伴刀豆球蛋白-A(Ⅲ)(Con-A,Ⅲ)的聚合物基质的高效亲合色谱柱。配基在树脂上的键合量为8.2mg/g,对纯化后的Con-A(Ⅲ)的吸附量为13.4mg/g。使用该亲合色谱介质成功地从粗品Con-A中快速纯化了Con-A,电泳分析显示为一个主要的谱带,纯度从15%提高到95%。 相似文献