Synthesis and structural elucidation of bioactive triorganotin (IV) derivatives of sodium deoxycholate
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Using a density-functional framework, we investigate the vibrational spectra of vitreous SiO2 to determine to what extent these spectra provide information about the medium-range structure of the oxide network. We carry out a comparative study involving th ...
We investigate the DFT + U approach as a viable solution to describe the low-lying states of ligated and unligated iron heme complexes. Besides their central role in organometallic chemistry, these compounds represent a paradigmatic case where LDA, GGA, an ...
Hexafluoro-2-butyne, CF(3)Cequivalent toCCF(3), reacts with the triangulo-clusters [Pt-3 (mu-CO)(3)(PR3)(3)] to give the diplatinum(o) compounds [Pt-2(CO)(2)(PR3)(2)(mu-eta(2):eta(2)-CF(3)Cequivalent toCCF(3))] {PR3=PPh3 (1), PBzPh(2) (2), PCy3 (3), (PPr3) ...
A novel multiplexing three-axis spectrometer for thermal neutrons has been tested for single-crystal spectroscopy. Measuring the entire 2D dispersion manifold in the bc plane of the spin-Peierls compound CuGeO3, we demonstrate that the spectrometer fascili ...
N,N-Bis(diphenylphosphino)ethylaniline compounds, Ph2PN-C6H4-C2H5, with ethyl groups at the ortho- and para-positions have been synthesized. Oxidation of the aminophosphines with hydrogen peroxide, elemental sulfur and selenium gave the corresponding ...
The trigonal planar geometry of the nitrogen atom in commonly used phosphoramidite ligands is not in line with the traditional valence shell electron pair repulsion (VSEPR) model. In this work, the effects governing nitrogen configuration in several substi ...
During the prepn. of AsBr4+[Al(OR)4]-, the novel carbocation CS2Br3+ was synthesized by reaction of AsBr3, Br2, CS2, and Ag[Al(OR)4] (R=C(CF3)3). CS2Br3+ [Al(OR)4]- was characterized by its crystal structure, NMR and IR spectroscopy, and quantum chem. calc ...
The trigonal structure of a new member of the eudialyte group was established from X-ray single-crystal diffraction, lambda(MoKalpha) = 0.71073 Angstrom; space group R3m; a = 14.153(9) Angstrom, c = 60.72(5) Angstrom, V = 10546.1 Angstrom(3); M = 3050; D-x ...
Molecular-geometry calculations in the superspace framework of incommensurate structure analysis are presented in detail. In particular, a method is described for attaching atoms to groups of others without the necessity of introducing further modulation f ...