The improvements in the crystal structure refinement program SHELXL have been closely coupled with the development and increasing importance of the CIF (Crystallographic Information Framework) format for validating and archiving crystal structures. An important simplification is that now only one file in CIF format (for convenience, referred to simply as `a CIF') containing embedded reflection data and SHELXL instructions is needed for a complete structure archive; the program SHREDCIF can be used to extract the .hkl and .ins files required for further refinement with SHELXL. Recent developments in SHELXL facilitate refinement against neutron diffraction data, the treatment of H atoms, the determination of absolute structure, the input of partial structure factors and the refinement of twinned and disordered structures. SHELXL is available free to academics for the Windows, Linux and Mac OS X operating systems, and is particularly suitable for multiple-core processors.

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Crystal structure refinement with SHELXL

The talk with present the key results of the IPCC Working Group III 5th assessment report. Concluding four years of intense scientific collaboration by hundreds of authors from around the world, the report responds to the request of the world's governments for a comprehensive, objective and policy neutral assessment of the current scientific knowledge on mitigating climate change. The report has been extensively reviewed by experts and governments to ensure quality and comprehensiveness.

Climate change 2014 - Mitigation of climate change

3.7. Palladium Nanoparticles as Catalysts 888 3.8. Other Transition-Metal Complexes 888 3.9. Transition-Metal-Free Reactions 889 4. Applications 889 4.1. Alkynylation of Arenes 889 4.2. Alkynylation of Heterocycles 891 4.3. Synthesis of Enynes and Enediynes 894 4.4. Synthesis of Ynones 896 4.5. Synthesis of Carbocyclic Systems 897 4.6. Synthesis of Heterocyclic Systems 898 4.7. Synthesis of Natural Products 903 4.8. Synthesis of Electronic and Electrooptical Molecules 906

https://www.chem.ccu.edu.tw/~joyce/referance/ericyang/Chem.%20Rev/Chem.%20Rev.%202007,%20107,%20874-922.pdf

The Sonogashira Reaction: A Booming Methodology in Synthetic Organic Chemistry†

The ability of platinum and gold catalysts to effect powerful atom-economic transformations has led to a marked increase in their utilization. The quite remarkable correlation of their catalytic behavior with the available structural data, coordination chemistry, and organometallic reactivity patterns, including relativistic effects, allows the underlying principles of catalytic carbophilic activation by π acids to be formulated. The spectrum of reactivity extends beyond their utility as catalytic and benign alternatives to conventional stoichiometric π acids. The resulting reactivity profile allows this entire field of catalysis to be rationalized, and brings together the apparently disparate electrophilic metal carbene and nonclassical carbocation explanations. The advances in coupling, cycloisomerization, and structural reorganization—from the design of new transformations to the improvement to known reactions—are highlighted in this Review. The application of platinum- and gold-catalyzed transformations in natural product synthesis is also discussed.

Catalytic Carbophilic Activation: Catalysis by Platinum and Gold π Acids

Over the past decade, the most significant, conceptual advances in the field of fluorination were enabled most prominently by organo- and transition-metal catalysis. The most challenging transformation remains the formation of the parent C-F bond, primarily as a consequence of the high hydration energy of fluoride, strong metal-fluorine bonds, and highly polarized bonds to fluorine. Most fluorination reactions still lack generality, predictability, and cost-efficiency. Despite all current limitations, modern fluorination methods have made fluorinated molecules more readily available than ever before and have begun to have an impact on research areas that do not require large amounts of material, such as drug discovery and positron emission tomography. This Review gives a brief summary of conventional fluorination reactions, including those reactions that introduce fluorinated functional groups, and focuses on modern developments in the field.

/pdf/introduction-of-fluorine-and-fluorine-containing-functional-1i8kwiad20.pdf

Introduction of Fluorine and Fluorine-Containing Functional Groups

Cover Picture: Inclusion of Cavitands and Calix[4]arenes into a Metallobridged para‐(1H‐Imidazo[4,5‐f][3,8]phenanthrolin‐2‐yl)‐Expanded Calix[4]arene (Angew. Chem. Int. Ed. 1‐2/2007)

We have found the first reaction of direct cupration of fluoroform, the most attractive CF3 source for the introduction of the trifluoromethyl group into organic molecules. Treatment of CuX (X = Cl, Br, I) with 2 equiv of MOR (M = K, Na) in DMF or NMP produces novel alkoxycuprates that readily react with CF3H at room temperature and atmospheric pressure to give CuCF3 derivatives. The CuCl and t-BuOK (1:2) combination provides best results, furnishing the CuCF3 product within seconds in nearly quantitative yield. As demonstrated, neither CF3– nor CF2 mediate the Cu–CF3 bond formation, which accounts for its remarkably high selectivity. The fluoroform-derived CuCF3 solutions can be efficiently stabilized with TREAT HF to produce CuCF3 reagents that readily trifluoromethylate organic and inorganic electrophiles in the absence of additional ligands such as phenanthroline. A series of novel Cu(I) complexes have been structurally characterized, including K(DMF)[Cu(OBu-t)2] (1), Na(DMF)2[Cu(OBu-t)2] (2), [K8Cu6(...

Direct Cupration of Fluoroform

Cationic eta(1)/eta(2)-gold(I) complexes of simple arenes.

Aquest mateix article esta publicat a l'edicio alemanya d''Angewandte Chemie' (ISSN 0044-8249, EISSN 1521-3757), 2009, vol.121, num. 31, p. 5830–5833. DOI http://dx.doi.org/10.1002/ange.200901865

Stereospecific C ? H Oxidation with H2O2 Catalyzed by a Chemically Robust Site‐Isolated Iron Catalyst

A new family of tetra-anionic tetradentate amidate ligands, N1,N1′-(1,2-phenylene)bis(N2-methyloxalamide) (H4L1), and its derivatives containing electron-donating groups at the aromatic ring have been prepared and characterized, together with their corresponding anionic Cu(II) complexes, [(LY)Cu]2–. At pH 11.5, the latter undergoes a reversible metal-based III/II oxidation process at 0.56 V and a ligand-based pH-dependent electron-transfer process at 1.25 V, associated with a large electrocatalytic water oxidation wave (overpotential of 700 mV). Foot-of-the-wave analysis gives a catalytic rate constant of 3.6 s–1 at pH 11.5 and 12 s–1 at pH 12.5. As the electron-donating capacity at the aromatic ring increases, the overpotential is drastically reduced down to a record low of 170 mV. In addition, DFT calculations allow us to propose a complete catalytic cycle that uncovers an unprecedented pathway in which crucial O–O bond formation occurs in a two-step, one-electron process where the peroxo intermediate g...

Jordi Benet-Buchholz

Papers

Cover Picture: Inclusion of Cavitands and Calix[4]arenes into a Metallobridged para‐(1H‐Imidazo[4,5‐f][3,8]phenanthrolin‐2‐yl)‐Expanded Calix[4]arene (Angew. Chem. Int. Ed. 1‐2/2007)

Direct Cupration of Fluoroform

Cationic eta(1)/eta(2)-gold(I) complexes of simple arenes.

Stereospecific C ? H Oxidation with H2O2 Catalyzed by a Chemically Robust Site‐Isolated Iron Catalyst

Redox Non-innocent Ligand Controls Water Oxidation Overpotential in a New Family of Mononuclear Cu-Based Efficient Catalysts.