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911.
Preparation, characterization and properties studies of quinine-imprinted polymer in the aqueous phase 总被引:4,自引:0,他引:4
The uniform-sized spherical molecularly imprinted polymers were successfully prepared through molecular imprinting technology
by two-step seed swelling and mini-emulsion polymerization in the aqueous condition using quinine as template molecules and
methacrylic acid (MAA) as functional monomer. The polymers were characterized by IR spectra, thermal-weight analysis, scanning
electron microscope and laser particle size analysis. The properties of imprinted polymers were investigated in different
organic phases and aqueous media. In the organic media, results suggested that polar interactions (hydrogen bonding, ionic
interactions) between acidic monomer/polymer and template molecules are mainly responsible for the binding and recognition;
whereas in the aqueous medium, a considerable recognition effect was also obtained where the ionic (electrostatic) interaction
and hydrophobic interaction play an important role. The experiments of binding different substrates indicated that the MIPs
possessed an excellent rebinding ability and inherent selectivity to quinine.
__________
Translated from Zhongshan Dcocue Xuebao/Acta Scientianum Natralium University Sunyatseni, 2005, 44(3)(in Chinese) 相似文献
912.
Spectroscopic constants and molecular properties of selected diatomic anions namely CN?, SiH?, PO?, SO?, SF?, and SiS? in their ground states have been studied in detail using the hybrid HF/DF B3LYP method. The consistency of the calculated values has been verified with four different basis sets, with improved quality. The spectroscopic constants and molecular properties calculated with the aug‐cc‐pVTZ basis set agree very well with the experimental and theoretical values wherever available. Most of the spectroscopic constants and molecular properties of the selected diatomic anions, particularly the spectroscopic constants and molecular properties of SO? and SiS? are reported for the first time. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004 相似文献
913.
The molecular structures of (benzoyl)benzo-12-crown-4 (a=22.387,b=4.503,c=16.167 Å,d
calc=1.34 g cm–3,Z=4, space groupP21
nc, DAR-UM, Cu-K,R=0.056) and (diphenylacetyl)benzo-12-crown-4 (a=8.866,b=23.337,c=10.737 Å;d
calc=1.25 g cm–3,Z=4, space groupP212121, DAR-UM, Cu-K, R=0.056) have been investigated. The differences in the conformations of the macrocycles and the degree of conjugation between the benzene ring orbitals and the lone pairs on the adjacent oxygen atoms in the macrocycle are discussed.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 11, pp. 1906–1911, November, 1993. 相似文献
914.
915.
Pogliani L 《Journal of computational chemistry》2003,24(9):1097-1109
The complete graph conjecture that encodes the inner-core electrons of atoms with principal quantum number n >or= 2 with complete graphs, and especially with odd complete graphs, is discussed. This conjecture is used to derive new values for the molecular connectivity and pseudoconnectivity basis indices of hydrogen-suppressed chemical pseudographs. For atoms with n = 2 the new values derived with this conjecture are coincident with the old ones. The modeling ability of the new homogeneous basis indices, and of the higher-order terms, is tested and compared with previous modeling studies, which are centered on basis indices that are either based on quantum concepts or partially based on this new conjecture for the inner-core electrons. Two similar algorithms have been proposed with this conjecture, and they parallel the two "quantum" algorithms put forward by molecular connectivity for atoms with n > 2. Nine properties of five classes of compounds have been tested: the molecular polarizabilities of a class of organic compounds, the dipole moment, molar refraction, boiling points, ionization energies, and parachor of a series of halomethanes, the lattice enthalpy of metal halides, the rates of hydrogen abstraction of chlorofluorocarbons, and the pED(50) of phenylalkylamines. The two tested algorithms based on the odd complete graph conjecture give rise to a highly interesting model of the nine properties, and three of them can even be modeled by the same set of basis indices. Interesting is the role of some basis indices all along the model. 相似文献
916.
Thermogravimetric analysis of hydroxyl terminated polybutadiene (HTPB) and its fractions of different molecular weights separated by preparative GPC shows two major stages of weight loss of different nature in a nitrogen atmosphere. The first stage is primarily depolymerisation, cyclisation and crosslinking of molecules and the second stage is mainly the decomposition of the residue from the first stage. The kinetic parameters, viz. activation energy E and pre-exponential factor A using four different non-isothermal integral equations show a systematic increase with increase in molecular weight for the first stage, whereas for the second stage, the effect of molecular weight on E and A values is not prominent. The increase in E and A values for the first stage is attributed to the formation of greater number of cyclised and crosslinked products from molecules of higher dimensions. Quantitative correlations between the kinetic constants and the molecular weight parameters were derived for the first stage as a quadratic curve following the equation: E or ln A = K1 − K2/M (where K1 and K2 are empirical constants whose values are different for the different molecular weight averages, viz. Mn, Mw and Mz and for the different equations). 相似文献
917.
Efficient Separation of Hydrophobic Molecules by Molecularly Imprinted Cyclodextrin Polymers 总被引:2,自引:0,他引:2
Hiroyuki Asanuma Takayuki Hishiya Makoto Komiyama 《Journal of inclusion phenomena and macrocyclic chemistry》2004,50(1-2):51-55
Cyclodextrins were cross-linked with toluene 2,4-diisocyanate in dimethyl sufoxide in the presence of hydrophobic biomolecules as templates, and the imprinted polymers were applied to the stationary phases of high performance liquid chromatography. Molecular imprinting efficiently promoted the binding-affinity and substrate-selectivity towards the template molecule, compared with the control polymers prepared in their absence. When cholesterol (template molecule) was complexed with cyclodextrins prior to the polymerization, for example, the imprinted polymer retained cholesterol more strongly than other steroids. Upon the polymerization without a template molecule, the binding towards steroids was much weaker. Besides steroids, imprinting was effective for various hydrophobic and rigid template molecules. Since binding of the guest molecule was based on inclusion complex formation with cyclodextrins, separation could be achieved in the solvents containing water. These polymeric receptors are also applicable to selective recognition of biologically important molecules or removal of toxic molecules from aqueous media. Thus, imprinting of cyclodextrins is useful for the preparation of synthetic tailor-made receptors for various kinds of hydrophobic guest molecules. 相似文献
918.
Geometrical parameters associated with N-H ... N types of hydrogen bonds have been analysed using crystal structure data on
nucleic acids, amino acids and related compounds. Histograms depicting the frequency distribution of N-H ... N length (l) and H-N ... N angle (θ) have been drawn and conclusions on the favoured geometry of such bonds have been arrived at. The
distribution ofl shows a pronounced maximum in the range between 2.9? and 3.0? with an overall average of 2.98 ?. The θ distribution shows
a pronounced maximum for the hydrogen bond angle in the range 0°-10°, with a rapid fall-off in frequency for nonlinear hydrogen
bonds. The frequency shows a cos6θ dependence as compared to cos2θ dependence term used earlier to predict the angular dependence of hydrogen bond potential energy in proteins and polypeptides. 相似文献
919.
T. M. Polyanskaya 《Journal of Structural Chemistry》2006,47(5):887-893
A single crystal X-ray diffraction study of a new iodine-containing cluster compound 9-(pyridine)-11-iodo-decahydro-7,8-dicarba-nido-undecaborane [9-C5H5N-11-I-7,8-C2B9H10] has been performed. Crystal data: C7H15B9NI, M = 337.39, monoclinic, space group P21/c, unit cell parameters: a = 9.348(1) Å, b = 11.159(1) Å, c = 13.442(2) Å, β = 98.13(1)°, V = 1388.1(5) Å3, Z = 4, d calc = 1.614 g/cm3, T = 295 K, F(000) = 648, μ = 2.276 mm?1. The structure was solved by a direct method and refined in the full-matrix anisotropic approximation (isotropic for hydrogen atoms) to final agreement factors R 1 = 0.0254, wR 2 = 0.0454 for 2437 I hkl ≥ 2σI from 3590 measured I hkl (an Enraf-Nonius CAD-4 diffractometer, λMoK α , graphite monochromator, θ/2θ-scanning). The molecules are joined into a supramolecular assembly by hydrogen bonds X-H?I (X = B, C). 相似文献
920.
Pablo A. Molina R. Steven Sikorski Jan H. Jensen 《Theoretical chemistry accounts》2003,109(3):100-107
The relationship between hydrogen bonding and NMR chemical shifts in the catalytic triad of low-pH α-chymotrypsin is investigated
by combined use of the effective fragment potential [(2001) J Phys Chem A 105:293] and ONIOM–NMR [(2000) Chem Phys Lett 317:589] methods. Our study shows that while the His57 Nδ1−H bond is stretched by a relatively modest amount (to about 1.060 ?) this lengthening, combined with the polarization due
to the molecular environment, is sufficient to explain the experimentally observed chemical shifts of 18.2 ppm. Furthermore,
the unusual down-field shift of Hɛ1 (9.2 ppm) observed experimentally is reproduced and shown to be induced by interactions with the C=O group of Ser214 as previously
postulated. The free-energy cost of moving Hδ1 from His57 to Asp102 is predicted to be 5.5 kcal/mol.
Received: 26 September 2001 / Accepted: 6 September 2002 / Published online: 21 January 2003
Contribution to the Proceedings of the Symposium on Combined QM/MM Methods at the 222nd National Meeting of the American
Chemical Society, 2001
Correspondence to: J. H. Jensen e-mail: jan-jensen@uiowa.edu
Acknowledgements. This work was supported by a Research Innovation Award from the Research Corporation and a type G starter grant from the
Petroleum Research Fund. The calculations were performed on IBM RS/6000 workstations obtained through a CRIF grant from the
NSF (CHE-9974502) and on supercomputers at the National Center for Supercomputer Applications at Urbana-Champaign. The authors
are indebted to Visvaldas Kairys for help with the CHARMM program, and to Daniel Quinn for many helpful discussions. 相似文献