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121.
Summary Medium-sized Gaussian basis sets are reoptimized for the ground states of the atoms from hydrogen through argon. The composition of these basis sets is (4s), (5s), and (6s) for H and He, (9s5p) and (12s7p) for the atoms Li to Ne, and (12s8p) and (12s9p) for the atoms Na to Ar. Basis sets for the2
P states of Li and Na, and the3
P states of Be and Mg are also constructed since they are useful in molecular calculations. In all cases, our energies are lower than those obtained previously with Gaussian basis sets of the same size. 相似文献
122.
Constantinos M. Paleos Dimitris Tsiourvas 《Angewandte Chemie (International ed. in English)》1995,34(16):1696-1711
The role of hydrogen bonding in the formation or stabilization of liquid crystalline phases has only recently been appreciated. Following the first, wellestablished examples of liquid crystal formation from the dimerization of aromatic carboxylic acids, through hydrogen bonding, several classes of compounds have recently been synthesized, the liquid crystalline behavior of which is also dependent on intermolecular hydrogen bonds between similar or dissimilar molecules. In this review the main classes of compounds exhibiting liquid crystallinity due to hydrogen bonding are presented to show the diversity of organic compounds that can be used as building elements in liquid crystals. The molecules are either of the rigid-rod anisotropic or amphiphilic types such as molecules appropriately functionalized with pyridyl and carboxyl groups, whose interaction leads to the formation of liquid crystals; amphiphilic carbohydrates and amphiphilic and bolaamphiphilic compounds with multiple hydroxyl groups whose dimerization or association is indispensable for the formation of liquid crystals; and certain amphiphilic carboxylic acids with monomeric or polymeric mesogens and amphiphilic-type compounds bearing different moieties, whose interaction may lead to the formation of mesomorphic compounds. Associated with the macroscopic display of liquid crystalline phases is the supramolecular structure, and therefore rather extended discussion of these structures are included in this review. 相似文献
123.
Erik Rakovský Ľudmila Žúrková Jaromír Marek 《Monatshefte für Chemie / Chemical Monthly》2002,133(3):277-283
Summary. Anhydrous 1,6-hexanediammonium dihydrogendecavanadate ((HdaH2)2H2V10O28, 1) was prepared by reaction of V2O5 with 1,6-hexanediamine in aqueous solution. The crystal structure of 1 was determined, and the proton positions in the H2V10O28
4− anion were calculated by the bond length/bond number method. The protons are bound to the centrosymmetrically oriented μ–OV3 groups of the decavanadate anion. Based on the analysis of IR spectra of 1 prepared from H2O and D2O, the absorption band at 871 cm−1 can be attributed to δ(V–Ob–H) vibrations.
Received August 3, 2001. Accepted (revised) October 8, 2001 相似文献
124.
Investigation of the LaI2/H2 System: Phase Relations and Stacking Disorder Heating of LaI2 under 1 bar hydrogen pressure to 650 °C leads to light gray LaI2H0.95(3), accompanied by a structural change from tetragonal to hexagonal. Sharp reflections in the XRD pattern can be indexed in P63/mmc with a = 4.2158(7)Å and c = 15.508(3)Å, however, diffuse reflections indicate the presence of stacking faults in the structure, which correspond to a polytypic intergrowth of MoS2 and NbS2 type structural fragments. Increasing the reaction temperature to 730 °C results in a better defined diffraction pattern with the peak positions close to those of the 2H‐NbS2 structure type. An X‐ray powder study of the samples LaI2Hn proved the miscibility gap between LaI2 and LaI2Hn (0 ≤ n ≤ 0.5) in agreement with previous results. With decreasing H‐content of the homogeneous phase the lattice parameters change in opposite direction, a increasing to 4.236(1)Å and c decreasing to 15.39(2)Å for the lower limit. 相似文献
125.
Electrosorption of hydrogen into palladium-gold alloys 总被引:1,自引:0,他引:1
M. Łukaszewski K. Kuśmierczyk J. Kotowski H. Siwek A. Czerwiński 《Journal of Solid State Electrochemistry》2003,7(2):69-76
Hydrogen electrosorption into Pd-Au alloys has been studied in acidic solutions (1 M H2SO4) using cyclic voltammetry. Pd-Au electrodes with limited volume were prepared by electrochemical co-deposition. It was found
that the maximum H/(Pd+Au) ratios decrease monotonically with increasing gold content and reach zero at ca. 70 at% Au. Similarly
to the case of Pd limited volume electrodes, two peaks in the hydrogen region, corresponding to two types of sorbed hydrogen,
are observed on voltammograms for Pd-rich alloys. The hydrogen capacity, H/(Pd+Au), measured electrochemically, depends on
the sweep rate in the cyclic voltammetry experiments, which suggests that two different mechanisms for hydrogen desorption
from the Pd-Au alloy are possible. After a strong decrease of Pd concentration at the electrode surface, caused by long cyclic
polarization to sufficiently anodic potentials, the amount of absorbed hydrogen is still significant for alloys initially
rich in Pd. The results obtained from CO adsorption experiments suggest that only Pd atoms are active in the hydrogen absorption/desorption
process.
Electronic Publication 相似文献
126.
The structure of Ph[PhC(O)NH]2P=NC(O)Ph (2) in solid state and in solution is discussed on the basis of a crystal structure analysis and IR and Raman spectra. In crystalline state 2 forms dimers which are associated via two pairs of bifurcated (N–H)2O=C hydrogen bonds. The spectroscopic data are in good agreement with the crystallographic results with respect to the hydrogen bonding and they suggest that 2 also in solution is associated. 相似文献
127.
The structure of bis(dimethylammonium) pentachloroantimonate(III), [(CH3)2NH2]2[SbCl5], BDP, was studied at 15 K and ambient pressure by single-crystal X-ray diffraction as well as at ambient temperature and high pressures up to 4.87(5) GPa by Raman spectroscopy. BDP crystallizes in the orthorhombic Pnma space group with a=8.4069(4), b=11.7973(7), c=14.8496(7) Å, and Z=4; R1=0.0381, wR2=0.0764. The structure consists of distorted [SbCl6]3− octahedra forming zig-zag [{SbCl5}n]2n− chains that are cross-linked by dimethylammonium [(CH3)2NH2]+ cations. The organic and inorganic substructures are bound together by the N-H…Cl hydrogen bonds. The distortions of [SbCl6]3− units increase, partly due to the influence of the hydrogen bonds which became stronger, with decreasing temperature. The preliminary room temperature, high-pressure X-ray diffraction experiments suggest that BDP undergoes a first-order phase transition below ca. 0.44(5) GPa that destroys single-crystal samples. The transition is accompanied by changes in the intensities and positions of the Raman lines below 400 cm−1. 相似文献
128.
Selective laser-induced phototautomerism of free-base porphin in different n-alkanes (n-hexane, n-heptane, n-octane, nnonane, n-decane, n-undecane and n-dodecane) has been used to identify tautomer splittings in a number of sites in polycrystalline samples at 2 K. Pairs or lines arising from the two molecular orientations in each site can be reversibly transformed into each other. In the odd n-alkanes the occupation of different sites was not dependent on the rate at which the samples were frozen, but in the even n-alkanes metastable sites were only occupied following rapid quenching. 相似文献
129.
A new Zn(II) complex, [Zn(pyz)(H2O)4]pht (1) (pyz=pyrazine; pht=1,2-benzenedicarboxylate) has been hydrothermally synthesized and characterized. Complex 1 features a novel polar 3D framework with a 1D polycationic chain , between which pht2− dianions are encapsulated via the supramolecular interaction. Its powder SHG is of about three times as large as that of KH2PO4. 相似文献
130.
S. Y. Fredericks J. M. Pedulla K. D. Jordan T. S. Zwier 《Theoretical chemistry accounts》1997,96(1):51-55
The OH stretch IR spectrum of (H2O)3 is significantly altered upon complexation of the cluster with a benzene molecule. Theoretical calculations show that the
differences in the OH stretch spectra of (H2O)3 and benzene-(H2O)3 are primarily due to mode localization induced by the benzene molecule.
Received: 27 January 1997 / Accepted: 28 January 1997 相似文献