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1.
Renny Mathew Karolina A. Uchman Lydia Gkoura Chris J. Pickard Maria Baias 《Magnetic resonance in chemistry : MRC》2020,58(11):1018-1025
A combined experimental and computational approach was used to distinguish between different polymorphs of the pharmaceutical drug aspirin. This method involves the use of ab initio random structure searching (AIRSS), a density functional theory (DFT)-based crystal structure prediction method for the high-accuracy prediction of polymorphic structures, with DFT calculations of nuclear magnetic resonance (NMR) parameters and solid-state NMR experiments at natural abundance. AIRSS was used to predict the crystal structures of form-I and form-II of aspirin. The root-mean-square deviation between experimental and calculated 1H chemical shifts was used to identify form-I as the polymorph present in the experimental sample, the selection being successful despite the large similarities between the molecular environments in the crystals of the two polymorphs. 相似文献
2.
Sajewicz Mieczysław Hauck Heinz-E. Drabik Gabriela Namysło Ewa Głód Bronisław Kowalska Teresa 《平面色谱法杂志一现代薄层色谱法》2006,19(4):278-281
JPC – Journal of Planar Chromatography – Modern TLC - We have previously described unexpected two-dimensionality in the thin-layer chromatographic separation of pairs of enantiomers of... 相似文献
3.
Gabriela Jeronimo Teresa Krick Juan Sabia Martín Sombra 《Foundations of Computational Mathematics》2004,4(1):41-117
We present a bounded probability algorithm for the computation of the
Chowforms of the equidimensional components of an algebraic variety. In particular,
this gives an alternative procedure for the effective equidimensional decomposition
of the variety, since each equidimensional component is characterized by its Chow
form.
The expected complexity of the algorithm is polynomial in the size and the geometric
degree of the input equation system defining the variety. Hence it improves (or
meets in some special cases) the complexity of all previous algorithms for computing Chow forms. In addition to this, we clarify the probability and uniformity aspects,
which constitutes a further contribution of the paper.
The algorithm is based on elimination theory techniques, in line with the geometric
resolution algorithm due to M. Giusti, J. Heintz, L. M. Pardo, and their collaborators.
In fact, ours can be considered as an extension of their algorithm for zero-dimensional
systems to the case of positive-dimensional varieties. The key element for dealing
with positive-dimensional varieties is a new Poisson-type product formula. This
formula allows us to compute the Chow form of an equidimensional variety from a
suitable zero-dimensional fiber.
As an application, we obtain an algorithm to compute a subclass of sparse resultants,
whose complexity is polynomial in the dimension and the volume of the input
set of exponents. As another application, we derive an algorithm for the computation
of the (unique) solution of a generic overdetermined polynomial equation system. 相似文献
4.
5.
6.
We study a degenerate nonlinear variational inequality which can be reduced to a multivalued inclusion by an appropriate change
of the unknown function. We establish existence, uniqueness and regularity results. An application arising in the theory of
water diffusion in porous media is discussed as an example.
相似文献
7.
The purpose of this work was to investigate the effect of several factors (anion type in the copper salt, pH and concentration of the salt solution) on the structure and thermo-oxidative degradation of the polyacrylamidoxime-copper chelates, by using elemental analysis, IR spectroscopy and dynamic thermogravimetry. The chelates containing copper ions as sulphate exhibit a better initial thermal stability than the polyacrylamidoxime fibre presumably due to the crosslinking generated by the intermolecular complexation of the ions; the removal of the sulphate anions takes place concomitantly with the second step of polymeric chain decomposition. The initial thermal decomposition of the chelates formed by copper ions as nitrate begins at lower temperatures as compared to the polyacrylamidoxime fibre, probably by the nitrate anion release, which partly overlaps the initial decomposition of the copper ion-crosslinked polymeric chains. Copper ions as either sulphate or nitrate catalyse the reactions involved in the main step of polyacrylamidoxime fibre decomposition; the higher the copper amount, the stronger the catalytic effect. 相似文献
8.
The algebras of Kleinian type are finite-dimensional semisimple rational algebras A such that the group of units of an order in A is commensurable with a direct product of Kleinian groups. We classify the Schur algebras of Kleinian type and the group algebras of Kleinian type. As an application, we characterize the group rings RG, with R an order in a number field and G a finite group, such that the group of units of RG is virtually a direct product of free-by-free groups. 相似文献
9.
Gabriela Wiosna Irina Petkova Maria S. Mudadu Randolph P. Thummel Jacek Waluk 《Chemical physics letters》2004,400(4-6):379-383
Three isomeric 7-(pyridyl)indoles reveal very different, solvent-dependent photophysical properties. Due to rapid excited state depopulation involving intramolecular hydrogen bonding, 7-(2′-pyridyl)indole is practically nonfluorescent at room temperature. In nonpolar and polar aprotic solvents, 7-(3′-pyridyl)indole and 7-(4′-pyridyl)indole fluorescence strongly, but the emission is quenched in alcohols. Syn and anti rotameric forms of 7-(3′-pyridyl)indole are detected, each quenched to a different degree. This differential quenching is interpreted as evidence of enhanced S1 → S0 internal conversion being more efficient in cyclic solvates, with alcohol molecules forming a bridge between the proton donor and acceptor groups of an excited chromophore. 相似文献
10.
Lydia J. Martinez Robert H. Sik Colin F. Chignell† 《Photochemistry and photobiology》1998,67(4):399-403
The fluoroquinolone antibacterial agents possess photo-sensitizing properties that lead to phototoxic responses in both human and animal subjects. The phototoxicity order reported in humans is: fleroxacin > lomefloxacin, pefloxacin > ciprofloxacin ? enoxacin, norfloxacin and ofloxacin. Studies both in vivo and in vitro have related this phototoxicity to the generation of reactive oxygen species including hydrogen peroxide and the hydroxyl radical. We determined the quantum yields of singlet oxygen generation (φΔ,) by detection of the singlet oxygen (1O2) luminescence at 1270 tun for several fluoroquinolones, naphthyridines and other structurally related compounds. All the fluoroquinolones examined have low φΔ values ranging from 0.06 to 0.09 in phosphate buffer at pD 7.5. We also determined the 1O2 quenching constants for these compounds and their values were on the order of 106M?1 s1, except for lomefloxacin whose rate constant was 1.8 × 107M?1 s?1. The φΔ values were significantly decreased in a solvent of lower polarity such as methanol (0.007 ≤φΔ≤ 0.02). The production of 1O2 by these antibiotics did not correlate with the order reported for their phototoxicity. We also measured the photogeneration (λ > 300 nm) of superoxide by these antibacterials in dimethylsulfoxide using electron paramagnetic resonance and the spin trap 5,5-dimethyl-l-pyrroiine N-oxide. Although there is not a one-to-one correspondence between the relative rates of superoxide generation and the phototoxicity ranking of the fluoroquinolones, the more phototoxic compounds tended to produce superoxide at a faster rate. Nevertheless, the magnitudes of the observed differences do not appear sufficient to explain the range of fluoroquinolone phototoxicity potencies in human and animal subjects in general and the high activity of fleroxacin and lomefloxacin in particular. For these latter drugs the photoinduced loss of the F8 atom as fluoride and the concomitant generation of a highly reactive carbene at C-8 provide a more plausible mechanism for their potent phototoxic and photocarcinogenic properties. 相似文献