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41.
Gaseous Acetates Thermoanalytical and mass-spectrometrical observations are undertaken with some acetates and oxiacetates. The volatilization of copper(I) acetate takes place like that of the silver acetate as M2Ac2+ (besides the deposition of Ag). On the volatilization of the anhydrous compounds Cu2Ac4, Cr2Ac4, Rh2Ac4, and Mo2Ac4 in the vacuum of a mass spectrometer is observed that Cu2Ac4 vaporizes dissociative as Cu2Ac2+ (+ 2 “Ac”), while the other compounds vaporize as M2Ac4+ and simultaneously is formed an oxidic (e.g. Cr2O4) or metallic residue. PdAc2 vaporizes in the mass spectrometer as a trimeric molecule Pd3Ac6. M4OAc6, which is formed from the dihydrates, vaporizes in a mass spectrometer with M ? Co, Mn as M4OAc6+. Other complexes of the same type appear as Be4OAc5+, Mg4OAc5+, and Zn4OAc5+. 相似文献
42.
Claus Schneider 《Numerische Mathematik》1980,35(1):35-43
Summary For the numerical evaluation of
, 0<<1 andx smooth, product integration rules are applied. It is known that high-order rules, e.g. Gauss-Legendre quadrature, become normal-order rules in this case. In this paper it is shown that the high order is preserved by a nonequidistant spacing. Furthermore, the leading error terms of this product integration method and numerical examples are given. 相似文献
43.
The Amsterdam Density Functional (ADF) package has been used to constrain Kohn-Sham DFT in such a fashion that a transition from KS-DFT to ligand-field theory in the form of the parametrical d(q)() model is completely well-defined. A relationship is established between the strong-field approximation of the parametrical d(2) model for the tetrahedral complexes VCl(4)(-) and VBr(4)(-) and certain fixed-orbital ADF-computed energies. In this way values for all the parameters of the d(2)() model may be computed, thus allowing the ADF results to be expressed in terms of a KS-DFT energy matrix that can be diagonalized. This means that the KS-DFT deficiency with regard to computation of nondiagonal elements has been overcome and the KS-DFT eigenenergies have become available through the KS-DFT mimicking of the ligand-field plus repulsion model. By using mutually orthogonal strong-field energy matrices, the mimicking has been further elucidated. The computed values for the empirical parameters of VCl(4)(-) and VBr(4)(-) are in good agreement with experimental data. The spectrochemical and the nephelauxetic series have been computed by including the remaining halide complexes and the quantitatively special position of F(-)() among the halides corroborated for both series. 相似文献
44.
We present sets of real 3- symbols which correspond to explicitly given irreducible matrix representations for the two double group hierarchies T* C
3
*
and T* C
2
*
. They fit into the formalism exposed in a previous paper [1] on the general theory of 3- symbols and coupling coefficients and illustrate much of the discussion in a subsequent one [2] treating the particular properties of the double groups. 相似文献
45.
The preparation, the spectroscopic characterization, the crystal structure and chemical reactions of the new six-membered heterocyclic betaine2 are reported; 2 is a representative of a possibly large group of yet unkonwn betaines of the general structure 8. 相似文献
46.
47.
Dirk Claus Benny Geypens Yvo Ghoos Paul Rutgeerts Jenny Ghyselen Keika Hoshi Geertrui Delanghe 《Journal of separation science》1997,20(2):94-98
A method is described for the analysis of volatile organic compounds in saliva and tongue coating samples. The techniue is based on an off-line preconcentration step by means of a closed-loop trapping system followed by gas chromatography-ion trap detection. With the closed-loop technique, the volatile organic compounds(VOCs) are released from the matrix and trapped on an adsorbent without interference of water. The VOCs are released from the adsorbent into the gas chromatograph by thermdesorption. After separation, identification of the compounds is performed by ion trap technology. By this technique 82 compounds could be demonstrated in saliva and tongue coating samples. The technique is also used to demonstrate the formation of volatile bacterial fermentation compounds when a protein substrate is added to tongue coating samples. It is considered a very promising tool in further research on oral malodor. 相似文献
48.
The complete molecular structure of biphenyl, characterized by 12 independent parameters, has been derived by ab initio gradient techniques using a STO -3G basis set for coplanar, perpendicular, and minimum energy conformations with the constraint of planar phenyl ring units and a C2 symmetry axis along the CC interring bond. The minimum torsional angle obtained was ? = 38.63° with torsional energy barriers of 8.59 and 10.04 kJ/mol for ? = 0° and ? = 90°, respectively. 相似文献
49.
Robert E. Linder Hannah Weiler-Feilchenfeld Günter Barth Edward Bunnenberg Carl Djerassi 《Theoretical chemistry accounts》1974,36(2):135-143
CNDO calculations of the MCD spectra of 7- and 9-methyladenine have been carried out in two approximations. A minor modification of the CNDO/S method of Jaffé and coworkers shows an improvement over Jaffé's parameterization with respect to band separations and the signs of the MCDB terms, but is not applicable ton→ π* transitions. 相似文献
50.
The magnetic circular dichroism spectra of a number of indole alkaloids show two B-terms of opposite sign in the 250–330 nm wavelength region associated with the 1Lb and 1La electronic transitions, the long wavelength, 1Lb, band being of positive sign, whereas both bands strongly overlap in absorption. Various substituents in different positions of the indole ring cause a red shift of both bands and a broadening of the long wavelength B-term. The sign pattern, howver, remains unchanged in all examples thus far investigated. Dihydroindole and oxindole, on the other hand, exhibit MCD. bands with the opposite sign sequence as compared to the indole chromophore. This observation allows identification of the indole chromophore in alkaloids from the sign pattern of the MCD. bands. 相似文献