Practical Computational Chemistry (PCC: QC+ML)
New alternative to “magic blue” — a standard oxidant in organic chemistry — has been prepared and its properties were rationalized computationally.
A series of the substituted two-electron acceptors with a dicyanomethylene-bridged acridophosphine scaffold has been prepared and compared with the nitrogen-containing counterpart using various spectroscopic, electrochemical and theoretical methods.
A stable axially chiral radical cation of dithia-bridged hetero[4]helicene has been synthesized and analyzed using experimental and theoretical methods.
The stability of odd- vs even-electron ions derived from pyridine-substituted N-heterotriangulenes has been investigated by both experiment and theory.
OMx methods have once again been shown to give as accurate results as DFT methods, but substantially faster. The OM2 method has outperformed other semi-empirical methods and has essentially the same accuracy as BLYP for the distribution coefficient part of …
OMx Methods Score Well in Set from SAMPL5 Challenge Read more »
Erlangen colleagues synthesized a series of N-heterotriangulenes, which can be used for dye-sensitized solar cells and potentially for fluorescent pH sensors.