Electron delocalization and electron density of small polycyclic aromatic hydrocarbons in singlet excited states

Physical Chemistry Chemical Physics : PCCP
Mar Estévez-Fregoso, Jesús Hernández-Trujillo

Abstract

The four lowest singlet electronic states of benzene, the acenes from naphthalene to pentacene, phenanthrene and pyrene were studied by means of theoretical methods. Their vertical excitation energies from the ground electronic states were computed at the CASPT2 approximation. As an attempt to explain the trends observed in the excitation energies, several descriptors based on the electron density were used and the similarity of these molecules with their ground state counterparts was analyzed. It was found that the changes of the topological properties at the C-C bond critical points do not explain the decreasing trends for the excitation energies with the increase of the number of rings, in part because the small changes that take place in the electron density occur above and below the molecular plane. A similarity index based on electron delocalization between quantum topological atoms was defined to compare a molecule in two different electronic states. It was found that, mainly for the acenes, this index goes in line with the excitation energies to the first excited state. Implications of the changes in electron delocalization on the aromatic character of these molecules are also discussed. In general, local aromaticity de...Continue Reading

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Citations

Mar 8, 2017·Journal of Computational Chemistry·Jesús Jara-CortésJesús Hernández-Trujillo
Oct 28, 2017·Journal of Computational Chemistry·Jesús Jara-Cortés, Jesús Hernández-Trujillo
Oct 7, 2016·Nature Communications·Raffaello PapadakisHenrik Ottosson
Apr 26, 2019·Physical Chemistry Chemical Physics : PCCP·Nikolay V Tkachenko, Alexander I Boldyrev
Jun 9, 2019·Journal of Molecular Modeling·Eric L Graef, João B L Martins
Jul 7, 2017·Chemistry : a European Journal·Rabia AyubHenrik Ottosson
May 26, 2018·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Tomáš Janda, Cina Foroutan-Nejad
May 1, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Elena Perju, Luminita Marin
Jul 10, 2020·Journal of Chemical Theory and Computation·Abhishek Khedkar, Michael Roemelt
Jul 19, 2017·Journal of Chemical Theory and Computation·Fernanda BettaninDana Nachtigallova

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