Formation of thiophene sandwiches through cation–π interaction: A DFT study
2016
Deka, Bhabesh Chandra | Purkayastha, Siddhartha Kr | Bhattacharyya, Pradip Kr
Sandwiches formed by a few neutral thiophene oligomers through cation–π interaction are investigated by using density functional theory (DFT). The present study provides a description of geometry, stability and absorption spectra of these sandwiches. Thermochemical analysis shows the presence of thermodynamic driving force during sandwich formation. In gas phase, bridging through smaller cations provides enhanced stabilization of the sandwiches than by larger ones. However, increase in the number of cations destabilizes the sandwiches. In polar solvents, repulsive interaction is evident among different moieties of a sandwich. Nature and extent of shift in absorption peak shown by sandwich of a particular thiophene oligomer depends on the number of bridging cations.
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