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41.
Wiosetek-Reske AM Wysocki S Bak GW 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2005,62(4-5):1172-1178
The absorption and fluorescence spectra of N-nonyl acridine orange are determined at room temperature (298 K) in cyclohexane, benzene, carbon tetrachloride, chloroform, chlorobenzene and dichloromethane. The ground state of dipole moment was obtained by impedance measurements using Guggenheim-Debeye's method. The experimental excited state dipole moment of N-nonyl acridine orange was determined using Bakhshiev's and Kawski-Chamma-Viallet's formulae and solvent polarity parameter proposed by Reichardt. These experimental results were completed with theoretical results using quantum chemical methods. The experimental (muexp=10.76 D) and theoretical (mucal=9.9 D) dipole moments in the ground and excited state (muexp*=14.56 D) were compared. 相似文献
42.
43.
The intergrowth of 1,10-decanedicarboxylic acid and urea give infinite hydrogen-bonded chains of the guest included in the hexagonal urea host. A deuterium high-resolution solid-state NMR study of the selectively deuterated intergrowth compound 1,10-decanedicarboxylic acid/hydrogenated urea at variable temperature in the range 90 < or = T < or = 300 K was performed on a single crystal. The analysis of the second moment as a function of temperature is shown to be compatible with the known phase transition occurring near T(c) = 203 K. Moreover, the spectra indicate that the orientational disorder is strong, and is compared to an axial uniform disorder. For this purpose, the general equation for the second moment of a system with uniform two-dimensional axial orientational disorder is given, and a method to take into account the non-uniform excitation of the pulse sequence is proposed. 相似文献
44.
Vukadin M. Leovac Vladimir Divjaković Ana F. Petrović Nikolai V. Gerbeleu 《Monatshefte für Chemie / Chemical Monthly》1989,120(3):181-186
Summary The reaction of warmDMF solutions of Cu(II) perchlorate, 5-nitrosalicylaldehyde S-methylisothiosemicarbazone (H2
L) and piperidine (Pip) yielded the paramagnetic (eff=2.19 B.M.) Cu(L)Pip complex, whereL is the dianionic form of H2
L, formed as a result of deprotonation of the phenolic hydroxyl and NH2 group. Crystal data of the complex are: monoclinic P21,a=11.902(4),b=6.765(3),c=11.343(4)Å; =112.92°,V=841.20(8)Å3,M=400.9,Z=2,d
0=1.60 gcm–3,d
c
=1.58 gcm–3,F(000)=424. The structure was refined to a residualR=0.047. The copper(II) ion is coordinated in a square-planar arrangement by the piperidine nitrogen and the NNO set of donor atoms ofL.
Komplexe der Übergangsmetalle mit Thiosemicarbazid-Liganden, IV. Synthese und molekulare Struktur von 5-Nitrosalicylaldehyd-S-methylisothiosemicarbazonato-piperidin-kupfer(II)
Zusammenfassung Durch die Reaktion in warmenDMF-Lösungen von Cu(II) Perchlorat, 5-Nitrosalicylaldehyd-S-methylisothiosemicarbazon (H2 L) und Piperidin (Pip) wurde ein paramagnetischer Komplex (eff=2.19 B.M.) Cu(L)Pip erhalten, wobeiL nach doppelter Deprotonierung (NH2- und Phenolhydroxyl-Gruppe) als dianionische Form von H2 L vorliegt. Die kristallographischen Daten des Komplexes sind: monokline Raumgruppe P21,a=11.902(4),b=6.765(3),c=11.343(4)Å, =112.92°;V=841.20Å3,M=400.9,Z=2,d 0=1.60 gcm–3,d c =1.58 gcm–3,F(000)=424. Die struktur wurde bis zu einemR-Wert von 0.047 verfeinert. Die Koordination des Kupfers wird quadratisch-planar über den Piperidin-Stickstoff und die NNO-Donorhülle der Chelatliganden gebildet.相似文献
45.
采用B3LYP/6-31G*方法, 对内含式化合物X@Al12P12 (X=Li0/+, Na0/+, K0/+, Be0/2+, Mg0/2+, Ca0/2+, H和He)的不同对称性构型进行计算, 讨论其最稳定构型的几何参数、布居分析、偶极矩、电离势、包含能、频率、HOMO-LUMO能隙和自旋密度.发现X@Al12P12化合物中, 客体X=Na0/+, K0/+, Mg和He几乎处在笼的中心, Be和Ca0/2+处在中心附近0.033 nm的半径内, Li0/+, Be2+, Mg2+和H很大程度上偏离笼的中心位置. 大部分金属内含式化合物的C3对称性构型稳定.Li0/+, Be0/2+, Mg2+, Ca2+和H与其它离子相比更易嵌入笼内形成稳定的内含式化合物. 相似文献
46.
George Stell 《Journal of statistical physics》1995,78(1-2):197-238
Recent experimental investigations of criticality and phase separation in ionic fluids have revealed behavior of great theoretical interest. In seeking to understand the experiments, some of which appear to exhibit argonlike criticality and some of which exhibit classical (mean-field) criticality, a convenient starting point is the restricted primitive model (RPM) of symmetrically charged hard spheres, all of equal diameter , each sphere bearing a positive or negative charge of magnitudeq. There is overall charge neutrality, so that the expected number densities of the anions and cations are equal,
+=
-. Studies of RPM charge-charge and density-density correlation functions indicate that the fluctuation-suppressing mechanism that yields mean-field critical behavior in nonionic systems with long-range interparticle potentials is not operative in the RPM. On the basis of plausible assumptions, Ising-like behavior is instead expected. The above work is summarized. New work of Zhang and the author is outlined, showing that when one loses the RPM symmetry (through, e.g., different valence, diameter, or dipole moment of anions and cations) a strong coupling between charge-charge and density-density correlation ensues. The way in which this can be expected to give rise to mean-field or mean-field-like behavior is noted. Other new observations concern the mean-field analogy found by Høye and the author between the parameter 2/(d–2) (d is the dimensionality) in that model and the monomer number in high polymers, with respect to the coexistence-curve shape dependence on those parameters. 相似文献
47.
Aminobenzoic acids in dioxane have been investigated by dipole moment and Kerr effect methods.m-Aminobenzoic acid exists in a solution mainly (60 %) in thesyn-form. Inp-aminobenzoic acid, conjugation flattens the pyramidal configuration of the nitrogen atom, which is even more flattened ino-aminobenzoic acid owing to an intramolecular hydrogen bond.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 5, pp. 859–861, May, 1994. 相似文献
48.
C. David Levermore 《Journal of statistical physics》1996,83(5-6):1021-1065
This paper presents a systematicnonperturbative derivation of a hierarchy of closed systems of moment equations corresponding to any classical kinetic theory. The first member of the hierarchy is the Euler system, which is based on Maxwellian velocity distributions, while the second member is based on nonisotropic Gaussian velocity distributions. The closure proceeds in two steps. The first ensures that every member of the hierarchy is hyperbolic, has an entropy, and formally recovers the Euler limit. The second involves modifying the collisional terms so that members of the hierarchy beyound the second also recover the correct Navier-Stokes behavior. This is achieved through the introduction of a generalization of the BGK collision operator. The simplest such system in three spatial dimensions is a 14-moment closure, which also recovers the behavior of the Grad 13-moment system when the velocity distributions lie near local Maxwellians. The closure procedure can be applied to a general class of kinetic theories. 相似文献
49.
Feng-Yu Wang 《Journal of statistical physics》1996,84(1-2):277-293
LetM be a compact, connected Riemannian manifold (with or without boundary); we study the logarithmic Sobolev constant for stochastic Ising models on
. Let {} be a sequence of cubes inZ
d
; we show that the logarithmic Sobolev constant for the finite systems onM
A
shrinks at most exponentially fast in ||(d-1)/d
(d2), which is sharp in order for the classical Ising models withM=[–1, 1]. Moreover, a geometrical lemma proved by L. E. Thomas is also improved. 相似文献
50.
Theorem 3 gives a condition when two -weights can be ``pasted' together to yield another -weight. It is subsequently used in Example 6 to give an example that shows that a necessary condition by Gohberg, Krupnik, and Spitkovsky is not sufficient.