Influence of N-introduction on the electronic structure and properties of polyacenes: experiment and quantum chemistry in concert-Reference-Cited by-同舟云学术

Influence of N-introduction on the electronic structure and properties of polyacenes: experiment and quantum chemistry in concert

Published:2023 Issue:26 Volume:25 Page:17079-17091
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Dreuw Andreas¹^ORCID,Tegeder Petra²^ORCID

Affiliation:

1. Interdisziplinäres Zentrum für Wissenschaftliches Rechnen, Ruprecht-Karls Universität Heidelberg, Im Neuenheimer Feld 205A, 69120 Heidelberg, Germany

2. Physikalisch-Chemisches Institut, Ruprecht-Karls Universität Heidelberg, Im Neuenheimer Feld 253, 69120 Heidelberg, Germany

Abstract

While N-substitution of C–H in polycyclic aromatic hydrocarbons is often seen as a simple isosteric replacement, we could demonstrate it does have a strong influence on the electronic structure and the resulting properties.

Funder

Deutsche Forschungsgemeinschaft

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP01916K

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