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101.
Kwac and Cho [J. Chem. Phys. 119, 2247 (2003)] have recently developed a combined electronic structure/molecular dynamics approach to vibrational spectroscopy in liquids. The method involves fitting ab initio vibrational frequencies for a solute in a cluster of solvent molecules to a linear combination of the electrostatic potentials on the solute atoms due to the charges on the solvent molecules. These authors applied their method to the N-methylacetamide-D/D(2)O system. We (S. A. Corcelli, C. P. Lawrence, and J. L. Skinner, [J. Chem. Phys. 120, 8107 (2004)]) have recently explored a closely related method, where instead of the electrostatic potential, the solute vibrational frequencies are fit to the components of the electric fields on the solute atoms due to the solvent molecules. We applied our method to the HOD/D(2)O and HOD/H(2)O systems. In order to make a direct comparison of these two approaches, in this paper we apply their method to the water system, and our method to the N-methylacetamide system. For the water system we find that the electric field method is superior to the potential approach, as judged by comparison with experiments for the absorption line shape. For the N-methylacetamide system the two methods are comparable. 相似文献
102.
Phosphine or phosphonium iodide react with boron triiodide in CS2 or benzene to form the adduct H3P–BI3. The water-sensitive white solid is thermally stable up to ~150°C. Its IR and NMR spectrum are recorded. 相似文献
103.
Static dipole and quadrupole polarizability (αd and αq, respectively) values of coupled Hartree–Fock quality have been calculated for the alkaline earth atoms Be(2s), Mg(3s), Ca(4s), and Sr(5s) using a method based on the many-body perturbation theory. The present values of αd and αq for Be and αd for Mg are in excellent agreement with the other available results of similar accuracy. The CHF calculations of αd for Sr and αq for Mg, Ca, and Sr are being reported for the first time. 相似文献
104.
Contributions to the Chemical Transport of Metal Oxides. V. Transport of Ternary and Quaternary Mixed Ferrites by their Chlorides The transport by means of HCl as transporting gas in a closed system in the case of the ternary mixed ferrites (Ni0,8Fe2,2O4, Mn0,75Fe2,25O4, Mn1,286Fe1,714O4) and the quaternary mixed ferrites (Mg0,5Mn0,5Fe2O4, Mg0,75Mn0,536Fe1,714O4, Mg0,281Mn0,469Fe2,25O4, Mn0,5Zn0,5Fe2O4, Mn0,5Zn0,45Fe2,05O4, Ni0,5Zn0,5Fe2O4) between T2 = 1100?1000°C and T1 = 1000?800°C was investigated. Transported crystals were characterized by chemical analysis and the saturation magnetization, the transport rate has been checked. In the case of Mn0,5Zn0,45Fe2,05O4 two phases were transported. By discussing the phase diagram an explanation is given. 相似文献
105.
On the Reaction of Germanium with Germanium Tetrachloride and on the Existence of the Oxidechlorides GeOCl2 and GeOCl6 at the Equilibrium The above equilibrium was measured in a Gauge-manometer and the enthalpy of formation and the entropy for GeCl2,g were derived from these results. From total pressure measurements and transport experiments of GeO2 with GeCl4 follows, that the oxidechlorides Ge2OCl6 and GeOCl2 are not present in measurable concentrations, that means the enthalpy of formation of GeOCl2 must be higher than ?327 kJ · mol?1. 相似文献
106.
Transition Metal Peroxofluoro Complexes. IX. Crystal Structure of Ba3[Ti(O2)F5]2 · 2 H2O The pale yellow hydrat Ba3[Ti(O2)F5]2 · 2 H2O crystallizes tetragonal (space group P42/mbc, a = 1 248.5(3), c = 812.2(2) pm; Z = 4; R = 0.026 for 404 independent reflections). It contains isolated [Ti(O2)F5]3? anions. Thermal decomposition leads directly to α-Ba3Ti2O2F10, which is isotypic to α-Ba3Al2F12. 相似文献
107.
Schmidt DL Brady RF Lam K Schmidt DC Chaudhury MK 《Langmuir : the ACS journal of surfaces and colloids》2004,20(7):2830-2836
Adhesive and marine biofouling release properties of coatings containing surface-oriented perfluoroalkyl groups were investigated. These coatings were prepared by cross-linking a copolymer of 1H,1H,2H,2H-heptadecafluorodecyl acrylate and acrylic acid with a copolymer of poly(2-isopropenyl-2-oxazoline) and methyl methacrylate at different molar ratios. The relationships between contact angle, contact angle hysteresis, adhesion, and marine biofouling were studied. Adhesion was determined by peel tests using pressure-sensitive adhesives. The chemical nature of the surfaces was studied by using X-ray photoelectron spectroscopy. Resistance to marine biofouling of an optimized coating was studied by immersion in seawater and compared to previous, less optimized coatings. The adhesive release properties of the coatings did not correlate well with the surface energies of the coatings estimated from the static and advancing contact angles nor with the amount of fluorine present on the surface. The adhesive properties of the surfaces, however, show a correlation with water receding contact angles and contact angle hysteresis (or wetting hysteresis) resulting from surface penetration and surface reconstruction. Coatings having the best release properties had both the highest cross-link density and the lowest contact angle hysteresis. An optimized coating exhibited unprecedented resistance to marine biofouling. Water contact angle hysteresis appears to correlate with marine biofouling resistance. 相似文献
108.
Gisela Bodrogai 《Mikrochimica acta》1979,71(1-2):47-51
Zusammenfassung Verschiedene schwefelhaltige Verbindungen ergeben zu hohe Kohlenstoffwerte. Dieser Fehler kann behoben werden, indem die Einwaage im Verbrennungsschiffchen mit vorbehandeltem Cerdioxid abgedeckt oder vermischt wird.
CH determination in containing compounds sulfur
Summary Various sulfur-containing compounds yield carbon values which are too high. This error can be eliminated by covering or mixing the aliquot in combustion boats with pretreated cerium dioxide.相似文献
109.
Burkhard Schmidt Ingo Franke Franz-Josef Witteler Michael Binder 《Helvetica chimica acta》1983,66(8):2564-2571
The novel cannabinoids (6aR, 10aR)-N-ethyl-Δ8-tetrahydrocannabinol-18-amide (15) and (6aR, 10aR, 17 RS)-N-ethyl-17-methyl-Δ8- tetrahydrocannabinol-18-amide (16) , designed as cannabinoid affinity ligands, were synthesized from the corresponding acids 11 and 12 via the N-hydroxysuccinimide esters. Amide 16 was tested in the rat and was generalized to Δ9-tetrahydrocannabinol, being 5 times less potent than the training drug. An improved synthesis of (6aR, 10aR)-17,18-didehydro-Δ8-tetrahydrocannabinol (23) is reported. As model reaction for the preparation of a tritiated Δ8-tetrahydrocannabinol, compound 23 was selectively deuterated at C(17) and C(18) in benzene/Et3N using [(C6H5)3P]3RuCl2 as catalyst. 相似文献
110.
d,h-m?-Alkoxoalkylphosphonato-e-m?-alkoxo-f-m?-oxo-bis[trichloroantimony(V)] Compounds The binuclear antimony(V) complexes Cl3Sb(O)[R3(R1O)PO2](OR2)SbCl3 1 to 7 with R1, R2 and R3 = Me or Et in solution slowly exchanges the R2 groups between the equatorial oxygen atoms of the Sb2O2 ring. The SbO(3)PO(3)Sb ringsystem makes rapid pseudorotation. The resulting isomeres are detected by nmr spectroscopy. 相似文献