Unveiling the role of pyrylium frameworks on π-stacking interactions: a combined ab initio and experimental study

A multidisciplinary study is presented to shed light on how pyrylium frameworks, as pi-hole donors, establish pi-pi interactions. The combination of CSD analysis, computational modelling (ab intitio, DFT and MD simulations) and experimental NMR spectroscopy data provides essential information on the key parameters that characterize these intereactions, opening new avenues for further applications of this versatile heterocycle.

Automated summary

A multidisciplinary study is conducted to investigate the pi-pi interactions established by pyrylium frameworks as pi-hole donors. The combination of CSD analysis, computational modelling, and experimental NMR spectroscopy data provides essential information on the key parameters characterizing these interactions, paving the way for further applications of this versatile heterocycle.