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1.
I.J. Galpin F.E. Hancock B.K. Handa A.G. Jackson G.W. Kenner P. McDowell P. Noble R. Ramage 《Tetrahedron》1981,37(17):3043-3050
The previously synthesised (1–37), (38–75), (76–93), (94–104), (105–117) and (118–129) fragments of the analogue were combined making extensive use of the DCCI/HONSu method. The final coupling involved the (1–75) and (76–129) sub-fragments. Aggregation of the latter fragment caused problems in purification by routine gel filtration methods employing Enzacryl K2 or Sephadex LH60. The fully protected (1–129) product was partially purified by washing, then deprotectcd and purified by gel filtration and ion exchange chromatography. Satisfactory removal of the acetamidomethyl group used for cysteine protection could not be achieved. 相似文献
2.
QSAR models have been under development for decades but acceptance and utilization of model results have been slow, in part, because there is no widely accepted metric for assessing their reliability. We reapply a method commonly used in quantitative epidemiology and medical decision-making for evaluating the results of screening tests to assess reliability of a QSAR model. It quantifies the accuracy (expressed as sensitivity and specificity) of QSAR models as conditional probabilities of correct and incorrect classification of chemical characteristic, given a true characteristic. Using Bayes formula, these conditional probabilities are combined with prior information to generate a posterior distribution to determine the probability a specific chemical has a particular characteristic, given a model prediction. As an example, we apply this approach to evaluate the predictive reliability of a CATABOL model and base on it a "ready" and "not ready" biodegradability classification. Finally, we show how predictive capability of the model can be improved by sequential use of two models, the first one with high sensitivity and the second with high specificity. 相似文献
3.
Frank R. Fronczek Richard D. Gandour Laura M. B. Gehrig Lyman R. Caswell Karen A. McDowell I. Alam 《Journal of inclusion phenomena and macrocyclic chemistry》1987,5(3):379-383
The first crystal structure of a potassium cation complex with dicyclohexano-18-crown-6 is reported. The potassium 2-nitrophenoxide complex ofsyn-cis-syn dicyclohexano-18-crown-6 crystallizes in the triclinic space group P
with cell constantsa=8.604(2),b=10.772(4),C=16.123(5)Å, =73.86(3)°,=77.61(3)°, =82.68(3)° andZ=2 forD
c
=1.31 g cm–3. Least-squares refinement based on 2742 observed reflections led to a final conventionalR value of 0.040. Dicyclohexano-18-crown-6 has the shape of a saddle with the potassium cation sitting at the saddlepoint. The structure of the 2-nitrophenoxide anion is dominanted by the quinoid resonance contributor. Because the complex is devoid of significant intercomplex interactions, it is a prototypical 1:1:1 complex.
Supplementary Data relating to this article are deposited with the British Library as Supplementary Publication No. SUP 82043 (26 pages).Now Mrs. K. M. Balo. 相似文献
4.
McDowell SA 《Journal of computational chemistry》2003,24(10):1201-1207
A theoretical study of the properties of the linear LiH dimer was undertaken. In this dimer, an unusual type of hydrogen bonding (termed "inverse" hydrogen bonding by some authors), which involves the hydrogen bonded molecule acting as an electron donor (rather than as a proton donor), is exhibited. The optimized geometry, dipole moment, interaction energy, atomic charges, harmonic vibrational frequencies, and frequency shifts for the dimer are computed at the SCF, MP2, and QCISD levels of theory using mainly a 6-31++G(d,p) basis set. We also examined the relative stability of the mono-deuterated isotopomers of linear (LiH)(2), i.e., Li-H...Li-D and Li-D...Li-H. Analysis of the normal vibrational modes, changes in the partial atomic charges, and changes in the vibrational frequencies of LiH on complexation were used to gain insight into the bonding and properties of the linear LiH dimer and its isotopomers. 相似文献
5.
The photoelectron spectrum of HCP has been obtained, Ionization potentials are found at 10.79 ± 0.01 eV (X2 Π) and 12.86 ± 0.01 eV (A 2 Σ). By comparison with HCP, a new interpretation of the first photoelectron band of HCN has been proposed which involves a Renner-Teller interaction in the Σ+ vibronic states of the molecular ion. 相似文献
6.
Five routes to stable chlorins bearing 0 or 1 meso substituents have been investigated, among which reaction of a 9-bromo-1-formyldipyrromethane and 2,3,4,5-tetrahydro-1,3,3-trimethyldipyrrin proved most effective. Application of this route afforded metallochlorins [Cu(II), Zn(II), and Pd(II)] including the chlorin lacking any β-pyrrole and meso substituents. 相似文献
7.
Summary A rapid, simple and reproducible reversed-phase high-performance liquid chromatographic method was developed for the quantitative determination of curcumin, demethoxycurcumin and bis-demethoxycurcumin in ethanolic extracts of turmeric. The pigments were separated on a styrene-divinylbenzene copolymer column (Hamilton PRP-1), using an acetonitrile-water (5545, v/v) mobile phase. The pigments were monitored with a diode-array detector at 425 nm. The limit of detection was 10.2 ng curcumin, 11.1 ng demethoxycurcumin and 6.2 ng bis-demethoxycurcumin. Comparison of HPLC and spectrophotometric results for the determination of the total curcuminoid content for a number of turmeric samples, reveal that the spectrophotometric method invariably yielded higher results, indicating an overestimation of curcuminoids. 相似文献
8.
Sean A.C. McDowell C. Ruth Le Sueur A. David Buckingham Anthony J. Stone 《Molecular physics》2013,111(5):823-835
The integrated intensities of vibrational transitions depend on the magnitude of the derivatives of the dipole with respect to nuclear motion. Normally, the only reliable way to compute such derivatives is by tedious and expensive ab initio calculations. In this paper, we present a simplification for weakly bound complexes based on distributed schemes for describing the charge densities and polarizabilities of the monomers. Formulations based on both Cartesian and spherical harmonics are presented. The results for both these schemes agree exactly with each other, and qualitatively with full ab initio calculations for the hydrogen fluoride dimer, (HF)2. 相似文献
9.
We prove part of a conjecture by Johansson, Kahn, and Vu (Factors in random graphs, Random Struct. Algorithms 33 (2008), 1, 1–28.) regarding threshold functions for the existence of an H‐factor in a random graph . We prove that the conjectured threshold function is correct for any graph H which is not covered by its densest subgraphs. We also demonstrate that the main result of Johansson, Kahn, and Vu (Factors in random graphs, Random Struct. Algorithms 33 (2008), 1, 1–28) generalizes to multigraphs, digraphs, and a multipartite model. 相似文献
10.
Proton magnetic resonance spectra were measured at 1·8 K for the compounds NH4Br, NH4I, NH4SCN, (NH4)2CrO4, and NH4NO3. The observed derivative curves cannot be explained on the basis only of the dipolar interactions between protons in the NH4 + ion held rigidly in the crystal lattices. We considered the effect of quantum mechanical tunnelling on the rotation of an NH4 + ion about its C3-axis and calculated the theoretical lineshapes for various assumed values of the tunnelling splitting constants. Comparison between experiment and theory is quite satisfactory, and the tunnelling splitting constants, Δ, in the librational ground state of the ammonium ion in these salts are determined. It is found that there is a linear relation between the Δ values and the potential barrier to reorientation. 相似文献