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841.
Yu-Xi Sun Ran Zhang De-Jun Ding Shu Liu Bao-Lin Wang Yan-Li Wang Yong-Xiang Lin 《Structural chemistry》2006,17(6):655-665
The Schiff base compounds, 4-(2-hydroxy-5-nitr- obenzylideneamino)-1,2-dihydro-1,5-dimethyl-2-phenylpy- razol-3-one and 4-(3-bromo-5-chloro-2-hydroxybenz-
ylideneamino)-1,2-dihydro-1,5-dimethyl-2-phenylpyrazol-3-one, have been synthesized and characterized by elemental analysis,
IR, and X-ray single crystal determination. Density functional calculations of the structures, natural bond orbitals, and
frontier molecular orbitals and Mülliken charge analysis on the compounds were performed at B3LYP/6-31+G(d) level of theory.
Vibrational frequencies were also predicted, assigned, and compared with the experimental values, which supported each other. 相似文献
842.
The Perthioborates RbBS3, TIBS3, and Tl3B3S10 . RbBS3 (P21/c, a=7.082(2) Å, b=11.863(4) Å, c=5.794(2) Å, β=106.54(2)°) was prepared as colourless, plate-shaped crystals by reaction of stoichiometric amounts of rubidium sulfide, boron, and sulfur at 600°C and subsequent annealing. TlBS3 (P21/c, a=6.874(3) Å, b=11.739(3) Å, c=5.775(2) Å, β=113.08(2)°) which is isotypic with RbBS3 was synthesized from a sample of the composition Tl2S · 2 B2S3. The glassy product which was obtained after 7 h at 850°C was annealed in a two zone furnace for 400 h at 400→350°C. Yellow crystals of TlBS3 formed at the warmer side of the furnace. Tl3B3S10 (P1 , a=6.828(2) Å, b=7.713(2) Å, c=13.769(5) Å, α=104.32(2)°, β=94.03(3)°, γ=94.69(2)°) was prepared as yellow plates from stoichiometric amounts of thallium sulfide, boron, and sulfur at 850°C and subsequent annealing. All compounds contain tetrahedrally coordinated boron. The crystal structures consist of polymeric anion chains. In the case of RbBS3 and TlBS3 nonplanar five-membered B2S3 rings are spirocyclically connected via the boron atoms. To obtain the anionic structure of Tl3B3S10 every third B2S3 ring of the polymeric chains of MBS3 is to be substituted by a six-membered B(S2)2B ring. 相似文献
843.
A theorem of Deza asserts that ifH
1, ...,H
m
ares-sets any pair of which intersects in exactlyd elements and ifm ≧s
2 −s+2, then theH
i
form aΔ-system, i.e.
. In other words, every large equidistant (0, 1)-code of constant weight is trivial. We give a (0, +1, −1) analogue of this
theorem. 相似文献
844.
利用遗传算法,并结合线性回归和交叉验证方法,对一系列43个苯并呋喃/噻吩联二苯类PTP1B抑制剂作了二维定量构效关系的研究.计算得到了一组效果较好的定量构效关系模型.模型不仅具有好的回归能力,而且还具有很好的预测能力.同时,通过分析在遗传优化过程中参数在精华种群中所占的比例,还得到了可能对活性影响较大的成分.计算结果表明,分子的4个参数:lgP(分配系数)、Area(表面积)、MW(分子量)以及Dip(偶极距)是影响化合物活性的最重要的参数,这对抑制剂的设计和改造提供了指导. 相似文献
845.
A. Neumaier 《Geometriae Dedicata》1979,8(2):189-205
Zusammenfassung Es werden zwei neue Koordinatisierungsmethoden für affine Ebenen gegeben, und zwar durch homogene bzw. stark balancierte Tupelsysteme. Ihre Brauchbarkeit wird u.a. demonstriert an einer Charakterisierung der Kollineationsgruppen einer affinen Ebene mit der Eigenschaft (R) Für alle i l
enthält der Stabilisator von i nur Perspektivitäten mit Zentrum i. Außerdem wird der Satz bewiesen: Für eine Elation der geraden Ordnung d in einer projektiven Ebene der Ordnung v gilt 2d|v. Dieses Resultat impliziert schon bekannte Ergebnisse von Hughes (d=2) und Hall.
We give two new coordinatization methods for affine planes by means of homogeneous (resp. strong balanced) tuple systems. Their usefulness is demonstrated by proving a characterization of collineation groups of an affine plane with the property (R): The stabilizer of every i l contains only perspectivities with centre i. Besides, we prove: If a projective plane of order v contains an elation of even order d then 2d|v. This implies known results of Hughes (d=2) and Hall.相似文献
846.
J. A. Fridy 《Aequationes Mathematicae》1976,14(3):405-412
Letf be a real-valued function sequence {f
k
} that converges to on a deleted neighborhoodD of . If there is a subsequence {f
k(j)
} and a number sequencex such that lim
j
x
j
= and either lim
j
f
k(j)
(x
j
)>lim sup
x
(x) or lim
j
f
k(j)
(x
j
)
x
(x), thenf is said to display theGibbs phenomenon at . IfA is a (real) summability matrix, thenAf is a function sequence given by(Af)
n
(x)=
k=0
a
n,k
f
k
(x). IfAf displays the Gibbs phenomenon wheneverf does, thenA is said to beGP-preserving. By replacingf
k
(x) withf
k
(x
j
)F
k,j
, the Gibbs phenomenon is viewed as a property of the matrixF, andGP-preserving matrices are determined by properties of the matrix productAF.
The general results give explicit conditions on the entries {a
n,k
} that are necessary and/or sufficient forA to beGP-preserving. For example: if(x)0 thenF displaysGP iff lim
k,j
F
k,j
0, and ifA isGP-preserving then lim
n,k
A
n,k
0. IfA is a triangular matrix that is stronger than convergence, thenA is notGP-preserving. The general results are used to study the preservation of the Gibbs phenomenon by matrix methods of Nörlund, Hausdorff, and others. 相似文献
847.
Paul R. Beesack 《Aequationes Mathematicae》1976,14(3):293-301
Letx
1, ,x
n
be real numbers with
1
n
x
j
=0, |x
1
||x
2
||x
n
|, and
1
n
f(|x
i
|)=A>0, wheref is a continuous, strictly increasing function on [0, ) withf(0)=0. Using a generalized Chebycheff inequality (or directly) it is easy to see that an upper bound for |x
m
| isf
–1
(A/(n–m+1)). If (n–m+1) is even, this bound is best possible, but not otherwise. Best upper bounds are obtained in case (n–m+1) is odd provided either (i)f is strictly convex on [0, ), or (ii)f is strictly concave on [0, ). Explicit best bounds are given as examples of (i) and (ii), namely the casesf(x)=x
p
forp>1 and 0<p<1 respectively. 相似文献
848.
《Magnetic resonance in chemistry : MRC》2018,56(3):190-195
The local distortions and electron paramagnetic resonance parameters for Cu2+ in the mixed alkali borate glasses xNa2O‐(30–x)K2O‐70B2O3 (5 ≤ x ≤ 25 mol%) are theoretically studied with distinct modifier Na2O compositions x. Owing to the Jahn–Teller effect, the octahedral [CuO6]10− clusters show significant tetragonal elongation ratios p ~19% along the C4 axis. With the increase of composition x, the cubic field parameter Dq and the orbital reduction factor k exhibit linearly and quasi‐linearly decreasing tendencies, respectively, whereas the relative tetragonal elongation ratio p has quasi‐linearly increasing rule with some fluctuations, leading to the minima of g factors at x = 10 mol%. The composition dependences of the optical spectra and the electron paramagnetic resonance parameters are suitably reproduced by the linear or quasi‐linear relationships of the relevant quantities (i.e., Dq, k, and p) with x. The above composition dependences are analyzed from mixed alkali effect, which brings forward the modifications of the local crystal‐fields and the electronic cloud distribution around Cu2+ with the variation of the composition of Na2O. 相似文献
849.
目的探讨血清瘦素(LEP)水平与慢性乙肝(CHB)和慢性丙肝(CHC)患者肝纤维化程度之间的关系。方法采用ELISA方法检测65例CHB、41例CHC患者血清LEP浓度,同期25例健康体检者作为对照。所有入选患者均经肝脏穿刺病理学检查评估肝纤维化程度。结果与对照组相比,CHB与CHC患者LEP水平明显增高(P<0.05或0.01),CHB和CHC患者血清LEP水平在纤维化程度较高者均明显高于纤维化程度较低者(均P<0.01),且CHC组血清LEP水平显著高于相同纤维化分期CHB患者(P<0.05或0.01)。结论血清LEP水平与慢性病毒性肝炎肝纤维化程度相关,血清LEP水平可作为慢性病毒性肝炎患者肝纤维化程度监测指标之一。 相似文献
850.
《Optimization》2012,61(1):77-94
In this article we study a recently introduced notion of non-smooth analysis, namely convexifactors. We study some properties of the convexifactors and introduce two new chain rules. A new notion of non-smooth pseudoconvex function is introduced and its properties are studied in terms of convexifactors. We also present some optimality conditions for vector minimization in terms of convexifactors. 相似文献