Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 20, Issue 19, Pages 13430-13436Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8cp01108g
Keywords
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Funding
- European Commission [730897, HPC17158J2]
- National Science Centre, Poland (NCN SONATA) [2015/17/D/ST4/00558]
- Wroclaw Centre for Networking and Supercomputing [118]
- Ministerio de Economia y Competitividad of Spain [CTQ2017-85341-P]
- Generalitat de Catalunya [2014SGR931]
- European Fund for Regional Development (FEDER) [UNGI10-4E-801]
- Warsaw University of Technology
- National Science Centre of Poland [2015/19/B/ST4/01773]
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In this work we extend the concept of migrating Clar's sextets to explain local aromaticity trends in linear acenes predicted by theoretical calculations and experimental data. To assess the link between resonance and reactivity and to rationalize the constant-height AFM image of pentacene we used the electron density of delocalized bonds and other functions of the one-electron density from conceptual density functional theory. The presented results provide evidence for migration of Clar's -sextets and larger circuits in these systems, and clearly show that the link between the theoretical concept of aromaticity and the real electronic structure entails the separation of intra- and inter-ring resonance effects, which in the case of [n]acenes (n = 3, 4, 5) comes down to solving a system of simple linear equations.
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