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.

/pdf/bridging-the-16-membered-z-macrocycle-consequences-for-192nvp94qm.pdf

Bridging the 16-membered Z-macrocycle: consequences for conformation and reactivity

In the title compound, di­aqua­bis­(ethyl­enedi­amine-κ2N,N′)copper(II) bis­(2-nitro­benzoate), [Cu(C2H8N2)2(H2O)2](C7H4NO4)2, two di­aqua­bis­(ethyl­enedi­amine)­copper(II) cations and four nitro­benzoate anions are present in the asymmetric unit. All four anions are `whole-mol­ecule' disordered over two sets of sites. The major components have refined occupancies of 0.572 (13), 0.591 (9), 0.601 (9) and 0.794 (10). The CuII ions exhibit slightly distorted octa­hedral geometries. In the crystal, cations and anions are connected to each other via N—H⋯O and O—H⋯O hydrogen bonds, forming a two-dimensional network parallel to (200). The inter­molecular contacts in the crystal were further analysed using Hirshfeld surface analysis, which indicates that the most significant contacts are O⋯H/H⋯O (42.9%), followed by H⋯H (35.7%), C⋯H/H⋯C (14.2%), C⋯C (2.9%), C⋯O/O⋯C (2.2%), N⋯H/H⋯N (0.9%) and N⋯O/O⋯N (0.3%).

https://journals.iucr.org/e/issues/2020/01/00/lh5937/lh5937.pdf

Crystal structure and Hirshfeld surface analysis of a copper(II) complex with ethyl­enedi­amine and non-coordinated benzoate

/pdf/orientational-disorder-in-the-x-ray-crystal-structure-1fsgohxakj.pdf

Georgina M. Rosair

Papers

Bridging the 16-membered Z-macrocycle: consequences for conformation and reactivity

Crystal structure and Hirshfeld surface analysis of a copper(II) complex with ethylenediamine and non-coordinated benzoate

Orientational disorder in the X-ray crystal structure oftrans-[W(CO)2{S(C4H9)}2(C7H8)]

Synthesis and characterisation of monocyclopentadienyl dithiolato complexes of niobium and tantalum; crystal structures of

Synthesis, crystal structure, and dft studies of a new phenoxo-bridged dinuclear zinc(ii) schiff base complex with two different geometries

Georgina M. Rosair

Papers

Bridging the 16-membered Z-macrocycle: consequences for conformation and reactivity

Crystal structure and Hirshfeld surface analysis of a copper(II) complex with ethyl­enedi­amine and non-coordinated benzoate

Orientational disorder in the X-ray crystal structure oftrans-[W(CO)2{S(C4H9)}2(C7H8)]

Synthesis and characterisation of monocyclopentadienyl dithiolato complexes of niobium and tantalum; crystal structures of

Synthesis, crystal structure, and dft studies of a new phenoxo-bridged dinuclear zinc(ii) schiff base complex with two different geometries

Crystal structure and Hirshfeld surface analysis of a copper(II) complex with ethylenediamine and non-coordinated benzoate