J. Appl. Cryst.の発刊に際して

1. Advantages of Chemical Redox Agents 878 2. Disadvantages of Chemical Redox Agents 879 C. Potentials in Nonaqueous Solvents 879 D. Reversible vs Irreversible ET Reagents 879 E. Categorization of Reagent Strength 881 II. Oxidants 881 A. Inorganic 881 1. Metal and Metal Complex Oxidants 881 2. Main Group Oxidants 887 B. Organic 891 1. Radical Cations 891 2. Carbocations 893 3. Cyanocarbons and Related Electron-Rich Compounds 894

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Chemical Redox Agents for Organometallic Chemistry

: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

The development of microgels/nanogels for drug delivery applications

Advances in copper complexes as anticancer agents.

In the title compound, C16H25B9S, there are two crystallographically independent mol­ecules, and the conformations of the phenyl and SMe2 substituents indicate some intramolecular steric crowding. The bridging H atom is asymmetrically disposed. The title compound is a precursor to a crowded vertex-labelled nido carborane ligand important in establishing the mechanism of isomerization of icosahedral heteroboranes.

7,8-Di­phenyl-9-di­methyl­sulfido-10,11-μ-hydro-7,8-dicarba-nido-undecaborane(9)

The structures of [Cu(AA)6](ClO4)2, (I), and [Mn(AA)6](ClO4)2, (II) (AA is acryl­amide, also known as prop-2-en­amide; C3H5NO), display both intra- and inter­molecular N—H⋯O hydrogen bonding. A three-dimensional network is propagated via the perchlorate counter-ions. There are two crystallographically independent mol­ecules in the copper complex, with the most significant difference between them being the conformation of one symmetry-related pair of AA ligands which are in the unusual syn conformation. The copper complex exhibits syn/anti disorder of the =CH2 group in one pair of symmetry-related AA ligands. The CuII and MnII centres are both situated on centres of inversion. The copper complex cation has octa­hedral coordination geometry with typical Jahn–Teller distortions.

/pdf/hexakis-prop-2-enamide-copper-ii-bis-perchlorate-and-hexakis-3ll61ncfij.pdf

Hexakis(prop-2-enamide)copper(II) bis(perchlorate) and hexakis(prop-2- enamide)manganese(II) bis(perchlorate)

A new one-dimensional coordination polymer [Co(CCl 3 COO)2(CH30H)2(μ-4,4'-bipy)] n (1), has been synthesised and its crystal structure determined by single-crystal X-ray diffraction. The structure consists of a one-dimensional linear chain of cobalt(II) centres linked by bridging 4,4'-bipyridine units. The Co(II) ion lies at an inversion centre forming an elongated octahedral coordination sphere. There is an intramolecular hydrogen bond [2.02(5) A] between a trichloroacetate oxygen and a methanolic hydrogen forming a planar six-membered ring.

A new one-dimensional coordination polymer [Co(CCl3COO)2(CH3OH)2(μ-4,4'-bipy)]n: Synthesis and structural aspects

In the title compound, C4H22B20, the two {1,7-closo-C2B10H11} cages are linked across a centre of inversion, with C—C = 1.5401 (16) A. The position of the second non-linking cage C atom was established unambiguously by geometric and crystallographic methods and there is no evidence of C/B disorder.

https://journals.iucr.org/e/issues/2014/11/00/hb7290/hb7290.pdf

Georgina M. Rosair

Papers

7,8-Diphenyl-9-dimethylsulfido-10,11-μ-hydro-7,8-dicarba-nido-undecaborane(9)

Hexakis(prop-2-enamide)copper(II) bis(perchlorate) and hexakis(prop-2- enamide)manganese(II) bis(perchlorate)

A new one-dimensional coordination polymer [Co(CCl3COO)2(CH3OH)2(μ-4,4'-bipy)]n: Synthesis and structural aspects

Crystal structure of 1,1'-bis[1,7-dicarba-closo-dodeca-borane(11)].

Selective Biohydroxylation of 1-Substituted Adamantanes Using Absidia cylindrospora (I.M.I. 342950).

Georgina M. Rosair

Papers

7,8-Di­phenyl-9-di­methyl­sulfido-10,11-μ-hydro-7,8-dicarba-nido-undecaborane(9)

Hexakis(prop-2-enamide)copper(II) bis(perchlorate) and hexakis(prop-2- enamide)manganese(II) bis(perchlorate)

A new one-dimensional coordination polymer [Co(CCl3COO)2(CH3OH)2(μ-4,4'-bipy)]n: Synthesis and structural aspects

Crystal structure of 1,1'-bis[1,7-dicarba-closo-dodeca-borane(11)].

Selective Biohydroxylation of 1-Substituted Adamantanes Using Absidia cylindrospora (I.M.I. 342950).

7,8-Diphenyl-9-dimethylsulfido-10,11-μ-hydro-7,8-dicarba-nido-undecaborane(9)