: 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

Strong Closed-Shell Interactions in Inorganic Chemistry.

Polyoxometalates (POMs) are discrete anionic metaloxygen clusters which can be regarded as soluble oxide fragments. They exhibit a great diversity of sizes, nuclearities, and shapes. They are built from the connection of {MOx} polyhedra, M being a d-block element in high oxidation state, usually VIV,V, MoVI, or WVI.1 While these species have been known for almost two centuries, they still attract much interest partly based on their large domains of applications. They play a great role in various areas ranging from catalysis,2 medicine,3 electrochemistry,4 photochromism,5 to magnetism.6 This palette of applications is intrinsically due to the combination of their added value properties (redox properties, large sizes, high negative charges, nucleophilicity...). Parallel to this domain, the organic-inorganic hybrids area has followed a similar expansion during the last 10 years. The concept of organic-inorganic hybrid materials * To whom correspondence should be addressed. E-mail: dolbecq@ chimie.uvsq.fr. Chem. Rev. 2010, 110, 6009–6048 6009

Hybrid Organic−Inorganic Polyoxometalate Compounds: From Structural Diversity to Applications

This review describes a multidimensional treatment of molecular recognition phenomena involving aromatic rings in chemical and biological systems. It summarizes new results reported since the appearance of an earlier review in 2003 in host-guest chemistry, biological affinity assays and biostructural analysis, data base mining in the Cambridge Structural Database (CSD) and the Protein Data Bank (PDB), and advanced computational studies. Topics addressed are arene-arene, perfluoroarene-arene, S⋅⋅⋅aromatic, cation-π, and anion-π interactions, as well as hydrogen bonding to π systems. The generated knowledge benefits, in particular, structure-based hit-to-lead development and lead optimization both in the pharmaceutical and in the crop protection industry. It equally facilitates the development of new advanced materials and supramolecular systems, and should inspire further utilization of interactions with aromatic rings to control the stereochemical outcome of synthetic transformations.

Aromatic rings in chemical and biological recognition: energetics and structures.

The potential of palladacycles: more than just precatalysts

Phosphorus-31 nuclear magnetic resonance study of tertiary phosphine derivatives of Group VI metal carbonyls

A phosphorus-31 nuclear magnetic resonance study of tertiary phosphine complexes of platinum(II)

Group contributions to phosphorus-31 chemical shifts of tertiary phosphines

Electrochemical storage of energy is a necessary asset for the integration of intermittent renewable energy sources such as wind and solar power into a complete energy scenario Redox flow batteries (RFBs) are the only type of battery in which the energy content and the power output can be scaled independently, offering flexibility for applications such as load levelling However, the prevailing technology, the all Vanadium system, comprises low energy and low power densities In this study we investigate two polyoxometalates (POMs), [SiW12O40]4− and [PV14O42]9−, as nano-sized electron shuttles We show that these POMs exhibit fast redox kinetics (electron transfer constant k0 ≈ 10−2 cm s−1 for [SiW12O40]4−), thereby enabling high power densities; in addition, they feature multi-electron transfer, realizing a high capacity per molecule; they do not cross cation exchange membranes, eliminating self-discharge through the separator; and they are chemically and electrochemically stable as shown by in situ NMR In flow battery studies the theoretical capacity (107 A h L−1) could be achieved under operating conditions The cell was cycled for 14 days with current densities in the range of 30 to 60 mA cm−2 (155 cycles) The Coulombic efficiency was 94% during cycling Very small losses occurred due to residual oxygen in the system The voltage efficiency (∼65% at 30 mA cm−2) was mainly affected by ohmic rather than kinetic losses Pathways for further improvement are discussed

/pdf/asymmetric-polyoxometalate-electrolytes-for-advanced-redox-5ecfegfvt9.pdf

Asymmetric polyoxometalate electrolytes for advanced redox flow batteries

Spectroscopic and Electrochemical Studies on Active-site Transitions of the Type 1 Copper Protein Pseudoazurin from Achromobacter cycloclastes

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