This article discusses recent progress by a combination of spectroscopy and quantum-chemical calculations in classifying and characterizing organic mixed-valence systems in terms of their localized vs. delocalized character. A recently developed quantum-chemical protocol based on non-standard hybrid functionals and continuum solvent models is evaluated for an extended set of mixed-valence bis-t...

The expeditious expansion in the use of inexhaustible recurrent energy resources like Wind turbines and PV cells, in the distribution network has evaluated the need for having rigorous and adequate method of dealing uncertainties correlated with these technologies. In this project the unsymmetrical two point estimate method (US2PEM) is used to approach uncertainties of renewable energy resource...

1 A 1 < £ < , 5B B SB so that we have the classical theorem of Hurwitz. For other values of r, approximations from both sides are permitted, but the errors allowed on the two sides are different; hence the term unsymmetrical approximation. The result here was new, and is so related to Hurwitz's inequality that one side is strengthened and the other weakened. Notice that the result for r > l is ...

Cu/nitroxyl catalysts have been identified that promote highly efficient and selective aerobic oxidative lactonization of diols under mild reaction conditions using ambient air as the oxidant. The chemo- and regioselectivity of the reaction may be tuned by changing the identity of the nitroxyl cocatalyst. A Cu/ABNO catalyst system (ABNO = 9-azabicyclo[3.3.1]nonan-N-oxyl) shows excellent reactiv...

A series of 11 new pentacene derivatives has been synthesized, with unsymmetrical substitution based on a trialkylsilylethynyl group at the 6-position and various aryl groups appended to the 13-position. The electronic and physical properties of the new pentacene chromophores have been analyzed by UV-vis spectroscopy (solution and thin films), thermoanalytical methods (DSC and TGA), cyclic volt...

This article discusses recent progress by a combination of spectroscopy and quantum-chemical calculations in classifying and characterizing organic mixed-valence systems in terms of their localized vs. delocalized character. A recently developed quantum-chemical protocol based on non-standard hybrid functionals and continuum solvent models is evaluated for an extended set of mixed-valence bis-t...

A transition-metal-free direct oxidative trifluoromethylation of unsymmetrical biaryls has been achieved by the simple combination of trifluoromethanesulfinate and phenyliodine bis(trifluoroacetate). The trifluoromethylation is selectively observed in the electron-rich arenes.

A series of symmetrical and unsymmetrical benzyl thioethers have been synthesised using a onepot reaction from benzyl halides and thiourea. This procedure avoids the isolation or handling of malodorous thiols and generates high yields of benzyl thioethers in excellent purity.