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.

A Rare Angular Trinuclear Mixed Valence Cobalt(III-II-III) Complex With Azido Bridges And Salpn-Type Schiff-Base Ligand: Synthesis, Crystal Structure And DFT Study

Allylic alkylation of co-ordinated cyanide; the synthesis and X-ray crystal structure of trans-[

Treatment of [{Rh2l(CO)(bipy)(µ-RNNNR)2}2][PF6]22 with AgPF6 and dppm gives [Rh2(µ-CO)(bipy)(L–L)(µ-RNNNR)2]2+(5; L–L = dppm), X-ray and MO studies on which show that it may be viewed as an open-book [Rh2]6+ core bridged by a ‘ketonic’ CO2– ligand; this isomer is in equilibrium in solution with a face-to-face isomer in which the carbonyl ligand is terminally bound to one metal only, a related open-book to face-to-face conversion occurring on one-electron reduction of (5; L–L = dppe) to [Rh2(CO)(bipy)(dppe-p)(µ-RNNNR)2]+7.

Ligand- and oxidation state-dependence of structure of triazenido-bridged complexes with face-to-face and open-book dirhodium cores: MO studies and the crystal structure of [Rh2(µ-CO)(bipy)(dppm)(µ-RNNNR)2][PF6]2·2CH2Cl2(R =p-tolyl)

The [NBu4]+ salt of 7-phenyl­ethynyl-8-phenyl-7,8-nido-dicarbadeca­hydro­undecaborate(1−), C16H36N+·C16H20B9−, has been prepared and studied crystallographically. The carborane cage is ordered, unlike that which crystallizes as the [PPh4]+ salt.

Tetra-n-butyl­ammonium 7-phenyl­ethynyl-8-phenyl-7,8-nido-dicarbadeca­hydro­undecaborate(1−)

The title charge-compensated allyl carbamolybdaborane 3-(η3-C3H5)-3,3-(CO)2-4-SMe2-3,1,2-closo-MoC2B9H10 has been synthesized and its solid-state structure determined. In the solid state the conformation of the {Mo(η3-C3H5)(CO)2} fragment is such that the carbonyl ligands are approximately trans to the cage C atoms and the conformation of the allyl group is exo.

Georgina M. Rosair

Papers

A Rare Angular Trinuclear Mixed Valence Cobalt(III-II-III) Complex With Azido Bridges And Salpn-Type Schiff-Base Ligand: Synthesis, Crystal Structure And DFT Study

Allylic alkylation of co-ordinated cyanide; the synthesis and X-ray crystal structure of trans-[

Ligand- and oxidation state-dependence of structure of triazenido-bridged complexes with face-to-face and open-book dirhodium cores: MO studies and the crystal structure of [Rh2(µ-CO)(bipy)(dppm)(µ-RNNNR)2][PF6]2·2CH2Cl2(R =p-tolyl)

Tetra-n-butylammonium 7-phenylethynyl-8-phenyl-7,8-nido-dicarbadecahydroundecaborate(1−)

3‐(η3‐Allyl)‐3,3‐dicarbonyl‐4‐(dimethyl sulfido)‐3,1,2‐molybdadicarba‐closo‐dodecaborane(12)

Georgina M. Rosair

Papers

A Rare Angular Trinuclear Mixed Valence Cobalt(III-II-III) Complex With Azido Bridges And Salpn-Type Schiff-Base Ligand: Synthesis, Crystal Structure And DFT Study

Allylic alkylation of co-ordinated cyanide; the synthesis and X-ray crystal structure of trans-[

Ligand- and oxidation state-dependence of structure of triazenido-bridged complexes with face-to-face and open-book dirhodium cores: MO studies and the crystal structure of [Rh2(µ-CO)(bipy)(dppm)(µ-RNNNR)2][PF6]2·2CH2Cl2(R =p-tolyl)

Tetra-n-butyl­ammonium 7-phenyl­ethynyl-8-phenyl-7,8-nido-dicarbadeca­hydro­undecaborate(1−)

3‐(η3‐Allyl)‐3,3‐dicarbonyl‐4‐(dimethyl sulfido)‐3,1,2‐molybdadicarba‐closo‐dodecaborane(12)

Tetra-n-butylammonium 7-phenylethynyl-8-phenyl-7,8-nido-dicarbadecahydroundecaborate(1−)