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

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

Open Access
|Oct 2022

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.

DOI: https://doi.org/10.2478/acs-2022-0013 | Journal eISSN: 1339-3065 | Journal ISSN: 1337-978X
Language: English
Page range: 117 - 122
Published on: Oct 11, 2022
Published by: Slovak University of Technology in Bratislava
In partnership with: Paradigm Publishing Services
Publication frequency: 2 issues per year
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© 2022 Matej Uhliar, Ján Matúška, Denisa Mastiľák Cagardová, published by Slovak University of Technology in Bratislava
This work is licensed under the Creative Commons Attribution 4.0 License.