Theory Untangles Fascinating Properties of Spiro-Compounds
Theory was instrumental in rationalizing complex photophysical phenomena experimentally observed for a series of spiro-bridged heterotriangulenes in solution and their aggregates.
Tag: synergy between theory and experiment
Stable Triphenylamine Radical Cation
New alternative to “magic blue” — a standard oxidant in organic chemistry — has been prepared and its properties were rationalized computationally.
Tagged with: Chem. Eur. J., DFT, fluorescence, synergy between theory and experiment, UV/Vis spectra
The Effect of the Heteroatom in Organic Acceptors with Acridophosphine Scaffold
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.
Tagged with: ab initio, Chem. Eur. J., DFT, fluorescence, IR spectra, synergy between theory and experiment, UV/Vis spectra
Stable Chiral Dithia-Bridged Hetero[4]helicene Radical Cation
A stable axially chiral radical cation of dithia-bridged hetero[4]helicene has been synthesized and analyzed using experimental and theoretical methods.
Synergy Between Theory and Experiment: Stability of Pyridyl N-Heterotriangulene Ions
The stability of odd- vs even-electron ions derived from pyridine-substituted N-heterotriangulenes has been investigated by both experiment and theory.