Issue 4, 2022

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

Abstract

A multidisciplinary study is presented to shed light on how pyrylium frameworks, as π–hole donors, establish π–π 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.

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

Supplementary files

Article information

Article type
Paper
Submitted
10 Jun 2021
Accepted
24 Sep 2021
First published
24 Sep 2021

Phys. Chem. Chem. Phys., 2022,24, 1965-1973

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

R. Núñez-Franco, G. Jiménez-Osés, J. Jiménez-Barbero, F. Cabrera-Escribano and A. Franconetti, Phys. Chem. Chem. Phys., 2022, 24, 1965 DOI: 10.1039/D1CP02622D

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