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Updated: Jun 19, 2026

Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds
Published on: October 18, 2018
A systematic analysis of the structure and (hyper)polarizability of donor-acceptor substituted polyacetylenes using a
Stefano Borini1, Peter A Limacher, Hans Peter Lüthi
1Laboratory of Physical Chemistry, ETH Zürich, Wolfgang-Pauli-Strasse 10, 8093 Zürich, Switzerland.
Abstract:
In this paper we perform a systematic investigation on all-trans polyacetylene chains of different lengths, end-capped with moieties of different donor or acceptor natures and different strengths, to infer useful structure/property relationship rules and behavioral patterns. The values for bond length alternation (BLA), longitudinal polarizability, and first and second hyperpolarizabilities have been computed with the Coulomb-attenuating density function (CAM-B3LYP), using response theory. A comparison of the relative effect that each end-capping combination contributes to BLA, linear, and nonlinear optical coefficients has been performed. This results in useful insights and general rules to ad hoc tailoring the molecular response for a specific characteristic.
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