<abstract xmlns="http://www.w3.org/1999/xhtml">

<p>A systematic quantum chemical study of model linear oligomers and their ring-fused (condensed) analogues based on six-membered and five-membered aromatic units is presented. Static electric polarizabilities were calculated for optimal geometries. The dependence of electronic and vibrational polarizability contributions on the molecular size was discussed and polymer limits were estimated. The presence of a diradical electronic structure in fused six-membered compounds significantly increases the polarizability values.</p>
</abstract>

A systematic quantum chemical study of model linear oligomers and their ring-fused (condensed) analogues based on six-membered and five-membered aromatic units is presented. Static electric polarizabilities were calculated for optimal geometries. The dependence of electronic and vibrational polarizability contributions on the molecular size was discussed and polymer limits were estimated. The presence of a diradical electronic structure in fused six-membered compounds significantly increases the polarizability values.

Impact of molecular chain length on polarizabilities of model acenes and oligomers

Slovak University of Technology in Bratislava

Acta Chimica Slovaca

This work is licensed under the Creative Commons Attribution 4.0 International License.

A systematic quantum chemical study of model linear oligomers and their ring-fused (condensed) analogues based on six-membered and five-membered aromatic units...

Impact of molecular chain length on polarizabilities of model acenes and oligomers

Online veröffentlicht: 11. Okt. 2022

Seitenbereich: 117 - 122

DOI: https://doi.org/10.2478/acs-2022-0013

Schlüsselwörter
Electric properties, Organic molecules, Diradicals, B3LYP, Polymer limits

© 2022 Matej Uhliar et al., published by Sciendo

This work is licensed under the Creative Commons Attribution 4.0 International License.

Impact of molecular chain length on polarizabilities of model acenes and oligomers

Online veröffentlicht: 11. Okt. 2022

Seitenbereich: 117 - 122

DOI: https://doi.org/10.2478/acs-2022-0013

SchlüsselwörterElectric properties, Organic molecules, Diradicals, B3LYP, Polymer limits

© 2022 Matej Uhliar et al., published by Sciendo

This work is licensed under the Creative Commons Attribution 4.0 International License.

Schlüsselwörter
Electric properties, Organic molecules, Diradicals, B3LYP, Polymer limits