A systematic analysis of the structure and (hyper)polarizability of donor-acceptor substituted polyacetylenes using a Coulomb-attenuatingdensity functional

摘要

In this paper we perform a systematic investigation on all-trans polyacetylene chains of differentlengths, end-capped with moieties of different donor or acceptor natures and different strengths, toinfer useful structure/property relationship rules and behavioral patterns. The values for bond lengthalternation (BLA), longitudinal polarizability, and first and second hyperpolarizabilities have beencomputed with the Coulomb-attenuating density function (CAM-B3LYP), using response theory. Acomparison of the relative effect that each end-capping combination contributes to BLA, linear, andnonlinear optical coefficients has been performed. This results in useful insights and general rulesto ad hoc tailoring the molecular response for a specific characteristic.