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131.
The European Physical Journal A - We demonstrate and test the adiabatic projection method, a general new framework for calculating scattering and reactions on the lattice. The method is based upon...  相似文献   
132.
Some new types of mononuclear derivatives, AlL(1–4)L(1–4)H ( 1a–1d ) of aluminium were synthesized by the reaction of Al(OPri)3 and LH2 [XC(NYOH)CHC(R)OH], X = CH3, Y = (CH2)2, R = CH3(L1H2); X = C6H5, Y = (CH2)2, R = CH3(L2H2); X = CH3, Y = (CH2)3, R = CH3(L3H2); X = C6H5, Y = (CH2)3, R = CH3(L4H2) in 1:2 molar ratio in refluxing benzene. Reactions of AlL(1–4)L(1–4)H with hexamethyldisilazane in 2:1 molar ratio yielded some new ligand bridged heterodinuclear derivatives AlL(1–4)L(1–4)SiMe3 ( 2a – 2d ). All these newly synthesized derivatives were characterized by elemental analysis and molecular weight measurements. Tentative structures were proposed on the basis of IR and NMR spectra (1H, 13C, 27 Al and 29Si) and FAB‐mass studies. Schiff base ligands and their mono‐ and heterodi‐nuclear derivatives with aluminium have been screened for fungicidal activities. These compounds showed significant antifungal activity against Aspergillus niger and A. flavus. Copyright © 2007 John Wiley & Sons, Ltd.  相似文献   
133.
The synthesis of six tetraalkylammonium bromopentachlorophosphoride ionic liquids (ILs) is reported here. Their structures were determined by IR, 1H NMR, and 13C NMR spectroscopy. Moreover, thermogravimetric (TG) and differential thermal analysis (DTA) were used to investigate the thermal behavior of these compounds. The results show that these ILs have excellent thermal stability below 145°C, and by decreasing the size of the alkyl groups, the thermal stabilities will increase. Along with the experimental study, these compounds have been studied computationally at the B3LYP/LANL2DZ level of theory using the PC GAMESS/Firefly program package. From these calculations, optimized geometries, molecular parameters, and vibrational spectra of ILs have been calculated. In addition, calculated frequencies are compared with the experimental frequencies after correction by the appropriate scaling factor. This comparison shows that our theoretical data are in good agreement with the experimental results.

Supplemental materials are available for this article. Go to the publisher's online edition of Phosphorus, Sulfur, and Silicon and the Related Elements to view the free supplemental file.  相似文献   
134.
Herein, we report the regioselective one-pot synthesis of 1,4,5-trisubstituted pyrazoles by reacting Morita-Baylis-Hillman (MBH) acetates derived from aryl aldehydes with alkyl or aryl hydrazines in the presence of iodine under aerobic conditions. The reaction proceeds through sequential SN2′ nucleophilic substitution of substituted hydrazine onto the MBH acetate, I2-catalyzed oxidation of the allylic hydrazine to allylic hydrazone, heating-induced intramolecular aza-Michael reaction and cyclization, and oxidative aromatization. The key intermediate, the s-trans allyl hydrazones were isolated in good yields by performing the reactions at room temperature. However, the allyl hydrazones prepared from the MBH acetates of aliphatic aldehydes did not furnish the pyrazole owing to the absence of an activated methylene group in the substrate. The synthetic applications of the pyrazoles in Ugi reactions, decarboxylative halogenation, Pd-catalyzed benzoylation of the N-aryl ring, and metal-free tetrazole synthesis has been demonstrated.  相似文献   
135.
The Ramanujan Journal - We show existence, uniqueness and disjointness of Klyachko periods for certain induced representations associated by Zelevinsky to every irreducible representation of a...  相似文献   
136.
137.
Minimal basis set SCF calculations are reported for the ground states and positive and negative ions of carbazole and tirnitrofluorenone. For carbazole, wavefunctions for several low-lyng excited states have also been obtained. Methods for surmounting convergence difficulties for these large systems are discussed. Relaxation effects in the calculations of excitations energies are considered and found to be significant. Calculated energies are compared to experimental results.  相似文献   
138.
139.
N Batra  B K Sahoo  S De 《中国物理 B》2016,25(11):113703-113703
We propose a new ion-trap geometry to carry out accurate measurements of the quadrupole shifts in the ~(171)Yb ion.This trap will minimize the quadrupole shift due to the harmonic component of the confining potential by an order of magnitude.This will be useful to reduce the uncertainties in the clock frequency measurements of the 6s ~2S_(1/2)→4f~(13)6s~2 ~2F_(7/2)and 6s ~2S_(1/2)→5d~2D_(3/2) transitions,from which we can deduce the precise values of the quadrupole moments(0s) of the 4f~(13)6s~2 ~2F_(7/2) and 5d~2D_(3/2) states.Moreover,it may be able to affirm the validity of the measured 0 value of the4f~(13)6s~2~2F_(7/2) state,for which three independent theoretical studies defer almost by one order of magnitude from the measurement.We also calculate 0s using the relativistic coupled-cluster(RCC) method.We use these 0 values to estimate the quadrupole shift that can be measured in our proposed ion trap experiment.  相似文献   
140.
When two identical sounds are presented from different locations with a short interval between them, the perception is of a single sound source at the location of the leading sound. This "precedence effect" is an important behavioral phenomenon whose neural basis is being increasingly studied. For this report, neural responses were recorded to paired clicks with varying interstimulus intervals, from several structures of the ascending auditory system in unanesthetized animals. The structures tested were the auditory nerve, anteroventral cochlear nucleus, superior olivary complex, inferior colliculus, and primary auditory cortex. The main finding is a progressive increase in the duration of the suppressive effect of the leading sound (the conditioner) on the response to the lagging sound (the probe). The first major increase occurred between the lower brainstem and inferior colliculus, and the second between the inferior colliculus and auditory cortex. In neurons from the auditory nerve, cochlear nucleus, and superior olivary complex, 50% recovery of the response to the probe occurred, on average, for conditioner and probe intervals of approximately 2 ms. In the inferior colliculus, 50% recovery occurred at an average separation of approximately 7 ms, and in the auditory cortex at approximately 20 ms. Despite these increases in average recovery times, some neurons in every structure showed large responses to the probe within the time window for precedence (approximately 1-4 ms for clicks). This indicates that during the period of the precedence effect, some information about echoes is retained. At the other extreme, for some cortical neurons the conditioner suppressed the probe response for intervals of up to 300 ms. This is in accord with behavioral results that show dominance of the leading sound for an extended period beyond that of the precedence effect. Other transformations as information ascended included an increased variety in the shapes of the recovery functions in structures subsequent to the nerve, and neurons "tuned" to particular conditioner-probe intervals in the auditory cortex. These latter are reminiscent of neurons tuned to echo delay in bats, and may contribute to the perception of the size of the acoustic space.  相似文献   
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