Acta Chimica Slovaca (ACS) publishes papers on fundamental and applied aspects of chemistry, biochemistry, chemical technology, chemical engineering and process control, biotechnology and food technology. Welcome are also topics which include chemical aspects of materials, physical chemistry and chemical physics, analytical chemistry, macromolecular chemistry and biomedical engineering.

Impact of Molecular Chain Length on Polarizabilities of Model Acenes and Oligomers

Matej Uhliar *, Ján Matúška, Denisa Mastiľák Cagardová

Institute of Physical Chemistry and Chemical Physics, Slovak University of Technology in Bratislava, Radlinského 9, SK-812 37 Bratislava, Slovakia

E-mail: * matej.uhliar@stuba.sk

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.

Keywords: Electric properties; Organic molecules; Diradicals; B3LYP; Polymer limits

Acta Chimica Slovaca, Vol. 15, No. 1, 2022, pp. 117—122, DOI: 10.2478/acs-2022-0013