The crystal structure of a new high‐pressure modification of cadmium divanadium hexaoxide, CdV2O6, was refined from X‐ray single‐crystal data. It contains zigzag chains of edge‐sharing VO6 octahedra. Octahedra in adjacent chains share corners and form corrugated layers. Octahedrally coordinated Cd atoms, which lie on twofold axes, are situated between the layers. The columbite‐like structure results in a strong distortion of the CdO6 octahedra which may be stabilized only at high pressure. 相似文献
A new method for predicting conduction anesthesia has been suggested. The method is based on calculation of theP matrix probabilities of interatomic contacts for each molecule of the compounds considered. TheP matrix enables one to evaluate the main tendencies of atoms and atomic groups to interact in biochemical sorption on the
nerve fiber surface. The minimum effective concentrations calculated for 25 compounds are in good agreement with the experimental
data. The correlation coefficient between the experimental and calculated values is 0.98 when the standard deviation is 0.1
mmol L−1.
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 10, pp. 1781–1784, October, 1997. 相似文献
Properties of Sr2Cu(PO4)2 and Ba2Cu(PO4)2 having [Cu(PO4)2]∞ linear chains in their structures with Cu-O-P-O-Cu linkages were studied by magnetic susceptibility (T=2-400 K, H=100 Oe) and specific heat measurements (T=0.45-21 K). Magnetic susceptibility versus temperature curves, χ(T), showed broad maxima at TM=92 K for Sr2Cu(PO4)2 and TM=82 K for Ba2Cu(PO4)2 characteristic of quasi-one-dimensional systems. The χ(T) data were excellently fitted by the spin susceptibility curve for the uniform S=1/2 chain (plus temperature-independent and Curie-Weiss terms) with g=2.153(4) and J/kB=143.6(2) K for Sr2Cu(PO4)2 and g=2.073(4) and J/kB=132.16(9) K for Ba2Cu(PO4)2 (Hamiltonian H=JΣSiSi+1). The similar J/kB values were obtained from the specific heat data. No anomaly was observed on the specific heat from 0.45 to 21 K for both compounds indicating that the temperatures of long-range magnetic ordering, TN, were below 0.45 K. Sr2Cu(PO4)2 and Ba2Cu(PO4)2 are an excellent physical realization of the S=1/2 linear chain Heisenberg antiferromagnet with kBTN/J<0.34% together with Sr2CuO3 (kBTN/J≈0.25%) and γ-LiV2O5 (kBTN/J<0.16%). Sr2Cu(PO4)2 and Ba2Cu(PO4)2 were stable in air up to 1280 and 1150 K, respectively. 相似文献
Addition of diethyl lithiodifluoromethylphosphonate to enantiomerically pure aromatic, heteroaromatic, and aliphatic aldehyde-derived sulfinimines afforded N-sulfinyl α,α-difluoro-β-aminophosphonates with generally good enantioselectivity and in high yield. The reaction with acetophenone-derived sulfinimine resulted in the formation of the addition product with high diastereoselectivity and in only moderate yield. A two-step deprotection involving treatment of diastereomerically pure N-sulfinyl α,α-difluoro-β-aminophosphonates with trifluoroacetic acid in EtOH followed by refluxing with 10 N HCl provided enantiopure α,α-difluoro-β-aminophosphonates and α,α-difluoro-β-aminophosphonic acids. The N-Cbz derivative of (R)-2-amino-1,1-difluoro-2-phenylethylphosphonate was a convenient starting point for the preparation of corresponding difluorophosphonate monoester, difluorophosphonic acid, and difluorophosphonamidic acid. At 21 °C difluorophosphonamidic acid was stable in aqueous solution at pH above 5. 相似文献
Following the CNDO/2 approximation to the SCF MO LCAO method, electronic parameters have been calculated for the molecules and ions of various nitro compounds.
2.
Calculated values of the dipole moment and enthalpy of atomization proved to be in satisfactory agreement with the experimentally determined values, the maximum deviation between them amounting to 1.4% for the aromatic systems.
3.
The nitro compound parameters most sensitive to change in the intramolecular interaction are the C-N bond energy and the charges on the carbon and halide atoms.
New analogs of fragment 113–121 of the basic protein of myelin were synthesized: Phe-Ser-Trp-Gly-Ala-Glu-Gly-Gln-Arg, in which the phenylalanine in the first position has been replaced by L-alanine (V) and by D-phenylalanine (IX), and also a shortened analog with the deletion of the serine in the second position (XIII) and a lengthened analog with the insertion of glycine between the phenylalanine and tryptophan (XVII). In experiments on guinea pigs, one of the compounds obtained exhibited encephalitogenic activity. The circular dichroism spectra of compounds (I) and (IX), and also of some model compounds, have been studied in order to analyze the contribution of the aromatic amino acid residues to the dichroic absorption.
Magnetic properties of three isostructural compounds BaMP2O7 (M = Co, Ni, and Cu) were investigated by dc and ac magnetization and specific heat measurements. BaCuP2O7 was shown to be an excellent quasi-one-dimensional linear-chain Heisenberg antiferromagnet with an exchange constant (J/kB) of 103.8 K (Hamiltonian H = J Sigma SiS(i+1)) and a temperature for the long-range magnetic order (TN) of 0.81 K giving the ratio kBTN/J = 0.78%. BaCoP2O7 and BaNiP2O7 exhibited long-range antiferromagnetic order at TN = 10.4 and 10.1 K, respectively. BaCoP2O7 and BaNiP2O7 showed a large contribution of the short-range correlation above TN. BaNiP2O7 remained in the antiferromagnetic state up to 90 kOe at 2 K, whereas BaCoP2O7 demonstrated two metamagnetic phase transitions at about 52 and 71 kOe at 2 K if the magnetic field was parallel to the easy direction. BaMP2O7 melted incongruently at 1323 K (M = Co), 1344 K (M = Ni), and 1338 K (M = Cu). 相似文献