Multiwfn is a multifunctional program for wavefunction analysis. Its main functions are: (1) Calculating and visualizing real space function, such as electrostatic potential and electron localization function at point, in a line, in a plane or in a spatial scope. (2) Population analysis. (3) Bond order analysis. (4) Orbital composition analysis. (5) Plot density-of-states and spectrum. (6) Topology analysis for electron density. Some other useful utilities involved in quantum chemistry studies are also provided. The built-in graph module enables the results of wavefunction analysis to be plotted directly or exported to high-quality graphic file. The program interface is very user-friendly and suitable for both research and teaching purpose. The code of Multiwfn is substantially optimized and parallelized. Its efficiency is demonstrated to be significantly higher than related programs with the same functions. Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn. The program is free of charge and open-source. Its precompiled file and source codes are available from http://multiwfn.codeplex.com.

Multiwfn: a multifunctional wavefunction analyzer.

Self-Assembly of Discrete Cyclic Nanostructures Mediated by Transition Metals

The biaryl structural motif is a predominant feature in many pharmaceutically relevant and biologically active compounds. As a result, for over a century 1 organic chemists have sought to develop new and more efficient aryl -aryl bond-forming methods. Although there exist a variety of routes for the construction of aryl -aryl bonds, arguably the most common method is through the use of transition-metalmediated reactions. 2-4 While earlier reports focused on the use of stoichiometric quantities of a transition metal to carry out the desired transformation, modern methods of transitionmetal-catalyzed aryl -aryl coupling have focused on the development of high-yielding reactions achieved with excellent selectivity and high functional group tolerance under mild reaction conditions. Typically, these reactions involve either the coupling of an aryl halide or pseudohalide with an organometallic reagent (Scheme 1), or the homocoupling of two aryl halides or two organometallic reagents. Although a number of improvements have developed the former process into an industrially very useful and attractive method for the construction of aryl -aryl bonds, the need still exists for more efficient routes whereby the same outcome is accomplished, but with reduced waste and in fewer steps. In particular, the obligation to use coupling partners that are both activated is wasteful since it necessitates the installation and then subsequent disposal of stoichiometric activating agents. Furthermore, preparation of preactivated aryl substrates often requires several steps, which in itself can be a time-consuming and economically inefficient process.

http://aether.cmi.ua.ac.be/artikels/Artikels%20Gitte/Artikels/Reviews/Heck-Type-lautens.pdf

Aryl-aryl bond formation by transition-metal-catalyzed direct arylation.

THE definitions currently used to classify chemical bonds (in terms of bond order, covalency versus ionicity and so forth) are derived from approximate theories1–3 and are often imprecise. Here we outline a first step towards a more rigorous means of classification based on topological analysis of local quantum-mechanical functions related to the Pauli exclusion principle. The local maxima of these functions define 'localization attractors', of which there are only three basic types: bonding, non-bonding and core. Bonding attractors lie between the core attractors (which themselves surround the atomic nuclei) and characterize the shared-electron interactions. The number of bond attractors is related to the bond multiplicity. The spatial organization of localization attractors provides a basis for a well-defined classification of bonds, allowing an absolute characterization of covalency versus ionicity to be obtained from observable properties such as electron densities.

Classification of chemical bonds based on topological analysis of electron localization functions

The development in the field of coordination polymers or metal-organic coordination networks, MOCNs (metal-organic frameworks, MOFs) is assessed in terms of property investigations in the areas of catalysis, chirality, conductivity, luminescence, magnetism, spin-transition (spin-crossover), non-linear optics (NLO) and porosity or zeolitic behavior upon which potential applications could be based.

/pdf/engineering-coordination-polymers-towards-applications-3joywh2v74.pdf

Engineering coordination polymers towards applications

Spiroverbindungen mit nichtplanarem 1,4‐Dihydropyridin‐Ring aus Diaziridiniminen und Acetylendicarbonsäure‐dimethylester

AlSiP3, a compound with a novel wurtzite-pyrite intergrowth structure ☆

Die regioselektive Oxidation der naher zur Ketogruppe liegenden, trisubstituierten Doppelbindung der Titelverbindung 1 fuhrt in guter Ausbeute zum monocyclischen, hochfunktionalisierten Cyclodecendion 2. Die gleiche Doppelbindung von 1 wird auch bevorzugt zu 7 epoxidiert. 2 lat sich mit NaBH4 selektiv zum Lacton 9 reduzieren, das mit Salzsaure in einer Eintopfreaktion ein leicht trennbares Gemisch der kristallinen Hydroazulenlactone 11 und 12 liefert. Fur 1, 2 und 11 liegen Rontgenstrukturanalysen vor. Die beobachteten Regioselektivitaten bei den Reaktionen 12 und 17 werden diskutiert.



Regioselective Oxidation of Diethyl 10-Oxo-3,6-hexanooxepin4,5-dicarboxylate - a New Approach to Highly Functionalized Ten-Membered Ring Systems and Hydroazulene Lactones



The regioselective oxidation of the trisubstituted double bond in 1, which is closer to the keto group, leads in good yield to the monocyclic highly functionalized cyclodecenedione 2. The same double bond undergoes epoxidation to give the monoepoxide 7. 2 can be reduced selectively with NaBH4 to give the lactone 9. A one-pot reaction of 9 with hydrochloric acid yields a mixture of the crystalline hydroazulene lactones 11 and 12, which is easily separated. The structures of 1, 2 and 11 are established by X-ray analysis. The observed regioselectivities in the reactions 12 and 17 are discussed.

Synthese mittlerer und großer Ringe, XXIV: Regioselektive Oxidation von 10‐Oxo‐3,6‐hexanooxepin‐4,5‐dicarbonsäure‐diethylester — ein neuer Weg zu hochfunktionalisierten Zehnringen und Hydroazulenlactonen

Hans Georg von Schnering

Papers

Spiroverbindungen mit nichtplanarem 1,4‐Dihydropyridin‐Ring aus Diaziridiniminen und Acetylendicarbonsäure‐dimethylester

AlSiP3, a compound with a novel wurtzite-pyrite intergrowth structure ☆

Synthese mittlerer und großer Ringe, XXIV: Regioselektive Oxidation von 10‐Oxo‐3,6‐hexanooxepin‐4,5‐dicarbonsäure‐diethylester — ein neuer Weg zu hochfunktionalisierten Zehnringen und Hydroazulenlactonen

Two Modifications of Copper(I) Octahedro-Hexatungsten(II) Tetradecabromide, Cu2[W6Br14]

Rb7NaGe8 and K7NaGe8, Zintl Compounds with Na(Ge4)2 Units